Chemical : (1-Methylpiperidin-4-yl)methyl ethoxy(diphenyl)acetate--hydrogen chloride (1/1)
Casrn : 2898-70-6 |
MolName : (1-Methylpiperidin-4-yl)methyl ethoxy(diphenyl)acetate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C23H29NO3 |
Smiles : CCOC(C(OCC1CCN(C)CC1)=O)(c1ccccc1)c1ccccc1.Cl |
InChI : InChI=1S/C23H29NO3.ClH/c1-3-27-23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22(25)26-18-19-14-16-24(2)17-15-19;/h4-13,19H,3,14-18H2,1-2H3;1H |
InChIK : QCTXOBUAOCVFKG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 19affc0c67571397 |
TotalMolweight : 403.948 |
Molweight : 367.487 |
MonoisotopicMass : 367.214744 |
CLogP : 3.3829 |
CLogS : -3.13 |
H Acceptors : 4 |
TotalSurfaceArea : 297.56 |
Relative PSA : 0.12297 |
PolarSurfaceArea : 38.77 |
Druglikeness : 1.8267 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48148 |
Molecula Flexibility : 0.47732 |
Molecular Complexity : 0.72768 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 10 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
2 Click to Load Molecule - (1-Methylpiperidin-4-yl)methyl ethoxy(diphenyl)acetate--hydrogen chloride (1/1)
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