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

• ChemBase编号: 396990
• 分子式: C18H28ClNO4
• 平均质量: 357.87222
• 单一同位素质量: 357.17068606
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C18H28ClNO4/c1-13-11-20(7-5-18(13,21)6-8-22-2)12-14-9-15(19)17(24-4)10-16(14)23-3/h9-10,13,21H,5-8,11-12H2,1-4H3/t13-,18-/m1/s1
• InChIKey: VKXVZEYHROPDOJ-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(5-chloro-2,4-dimethoxybenzyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.041588556
• LogD (pH = 7.4): 1.6359651
• Log P: 1.9374808
• 摩尔折射率: 96.2711 cm^3
• 极化性: 37.78455 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7