(3R,4S)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 421376
• 分子式: C14H19Cl2NO2
• 平均质量: 304.21216
• 单一同位素质量: 303.07928421
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Clc1ccc(c(c1CN1CC[C@]([C@@H](C1)C)(C)O)Cl)O
• InChI: InChI=1S/C14H19Cl2NO2/c1-9-7-17(6-5-14(9,2)19)8-10-11(15)3-4-12(18)13(10)16/h3-4,9,18-19H,5-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: MOGYRGBWDRRZOM-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2,6-dichloro-3-hydroxybenzyl)-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 7.5053473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5451417
• LogD (pH = 7.4): 2.4784062
• Log P: 2.5147827
• 摩尔折射率: 78.9701 cm^3
• 极化性: 30.865993 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -2.15
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2