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

• ChemBase编号: 572965
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)c2ccc(c3c(OC)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)c1ccccc1OC
• InChI: InChI=1S/C24H32N2O3/c1-25(2)22-14-15-26(17-20(22)7-6-16-27)24(28)19-12-10-18(11-13-19)21-8-4-5-9-23(21)29-3/h4-5,8-13,20,22,27H,6-7,14-17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: BBSJTSDPFUJHAO-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7341229
• LogD (pH = 7.4): 0.22801861
• Log P: 2.7193809
• 摩尔折射率: 117.5274 cm^3
• 极化性: 46.482483 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7