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

• ChemBase编号: 340019
• 分子式: C23H31ClN2O
• 平均质量: 386.95804
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(4'-chlorobiphenyl-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Log P: 4.124501
• 摩尔折射率: 115.5399 cm^3
• 极化性: 46.39121 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.442729
• LogD (pH = 7.4): 0.8117721

Provided by Chembridge

• Log P: 3.96
• LOG S: -4.39
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1