(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 628949
• 分子式: C17H25Cl2NO3
• 平均质量: 362.2913
• 单一同位素质量: 361.12114903
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(Cl)cc(c1OC)Cl
• InChI: InChI=1S/C17H25Cl2NO3/c1-12-10-20(6-4-17(12,21)5-7-22-2)11-13-8-14(18)9-15(19)16(13)23-3/h8-9,12,21H,4-7,10-11H2,1-3H3/t12-,17-/m1/s1
• InChIKey: RFSAWLGHZAVBIA-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(3,5-dichloro-2-methoxybenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1658345
• LogD (pH = 7.4): 2.5464017
• Log P: 2.6991968
• 摩尔折射率: 94.6127 cm^3
• 极化性: 37.15238 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.02
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6