3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-methylphenyl)benzoyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 471129
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(=O)c2ccc(c3c(C)cccc3)cc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C24H32N2O2/c1-18-7-4-5-9-22(18)19-10-12-20(13-11-19)24(28)26-15-14-23(25(2)3)21(17-26)8-6-16-27/h4-5,7,9-13,21,23,27H,6,8,14-17H2,1-3H3/t21-,23+/m1/s1
• InChIKey: REVHQRSLIMJEEG-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-methylphenyl)benzoyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-methylphenyl)benzoyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2'-methylbiphenyl-4-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.063030235
• LogD (pH = 7.4): 0.8991113
• Log P: 3.3904734
• 摩尔折射率: 116.1054 cm^3
• 极化性: 45.754562 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6