Chemical : (2-Chlorophenyl){4-[(piperidin-1-yl)methyl]phenyl}methanone
Casrn : 898775-26-3 |
MolName : (2-Chlorophenyl){4-[(piperidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C19H20NOCl |
Smiles : O=C(c1ccc(CN2CCCCC2)cc1)c(cccc1)c1Cl |
InChI : InChI=1S/C19H20ClNO/c20-18-7-3-2-6-17(18)19(22)16-10-8-15(9-11-16)14-21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-14H2 |
InChIK : HHWNXGOEMLHMNO-UHFFFAOYSA-N |
CanonicalSyTyLFy : c4a1424381284306 |
TotalMolweight : 313.827 |
Molweight : 313.827 |
MonoisotopicMass : 313.123341 |
CLogP : 4.1515 |
CLogS : -4.922 |
H Acceptors : 2 |
TotalSurfaceArea : 245.55 |
Relative PSA : 0.067563 |
PolarSurfaceArea : 20.31 |
Druglikeness : 1.533 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.52773 |
Molecular Complexity : 0.71194 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |