2-chloro-4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenol

• ChemBase编号: 700728
• 分子式: C20H23Cl2NO2
• 平均质量: 380.30812
• 单一同位素质量: 379.11058434
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)Cl)O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23Cl2NO2/c21-17-4-2-1-3-16(17)12-20(14-24)7-9-23(10-8-20)13-15-5-6-19(25)18(22)11-15/h1-6,11,24-25H,7-10,12-14H2
• InChIKey: FPSWFDSHENJSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenol
• 别名: 2-chloro-4-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.216978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2405093
• LogD (pH = 7.4): 3.8644226
• Log P: 3.9889476
• 摩尔折射率: 103.8276 cm^3
• 极化性: 40.344353 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.36
• LOG S: -3.53
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5