3-[(3R,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase ID: 340019
• Molecular Formular: C23H31ClN2O
• Molecular Mass: 386.95804
• Monoisotopic Mass: 386.2124913
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1ccc(c2ccc(cc2)Cl)cc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H31ClN2O/c1-25(2)23-13-14-26(17-21(23)4-3-15-27)16-18-5-7-19(8-6-18)20-9-11-22(24)12-10-20/h5-12,21,23,27H,3-4,13-17H2,1-2H3/t21-,23+/m1/s1
• InChIKey: BQAFNUKJJCJHAQ-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(4'-chlorobiphenyl-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Log P: 4.124501
• Molar Refractivity: 115.5399 cm^3
• Polarizability: 46.39121 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.442729
• LogD (pH = 7.4): 0.8117721

供应商提供(Chembridge)

• Log P: 3.96
• LOG S: -4.39
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1