Chemical : (2-Fluoropyridin-3-yl)[4-(4-methoxyphenyl)piperazin-1-yl]methanone
Casrn : 921230-77-5 |
MolName : (2-Fluoropyridin-3-yl)[4-(4-methoxyphenyl)piperazin-1-yl]methanone |
MolecularFormula : C17H18N3O2F |
Smiles : COc(cc1)ccc1N(CC1)CCN1C(c1cccnc1F)=O |
InChI : InChI=1S/C17H18FN3O2/c1-23-14-6-4-13(5-7-14)20-9-11-21(12-10-20)17(22)15-3-2-8-19-16(15)18/h2-8H,9-12H2,1H3 |
InChIK : ICDHQERATNJQOX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 577ec1a06bec4618 |
TotalMolweight : 315.347 |
Molweight : 315.347 |
MonoisotopicMass : 315.138305 |
CLogP : 2.3198 |
CLogS : -2.735 |
H Acceptors : 5 |
TotalSurfaceArea : 240.28 |
Relative PSA : 0.17109 |
PolarSurfaceArea : 45.67 |
Druglikeness : 5.4165 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65217 |
Molecula Flexibility : 0.50329 |
Molecular Complexity : 0.72942 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
2 Click to Load Molecule - (2-Fluoropyridin-3-yl)[4-(4-methoxyphenyl)piperazin-1-yl]methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
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