(3R,4R)-1-[(2,3-dichloro-4-methylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 502480
• 分子式: C14H19Cl2NO2
• 平均质量: 304.21216
• 单一同位素质量: 303.07928421
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C14H19Cl2NO2/c1-9-2-3-10(14(16)13(9)15)6-17-5-4-11(8-18)12(19)7-17/h2-3,11-12,18-19H,4-8H2,1H3/t11-,12+/m1/s1
• InChIKey: MAMRCKZKNCFIFF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,3-dichloro-4-methylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-dichloro-4-methylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(2,3-dichloro-4-methylbenzyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0334024
• LogD (pH = 7.4): 2.277737
• Log P: 2.3814669
• 摩尔折射率: 79.0565 cm^3
• 极化性: 30.81524 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.18
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3