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

• ChemBase编号: 728049
• 分子式: C20H23Cl2NO2
• 平均质量: 380.30812
• 单一同位素质量: 379.11058434
• SMILES: c1(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)c(ccc(c1)Cl)O
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(Cl)ccc1O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23Cl2NO2/c21-17-5-6-19(25)16(11-17)13-23-9-7-20(14-24,8-10-23)12-15-3-1-2-4-18(15)22/h1-6,11,24-25H,7-10,12-14H2
• InChIKey: ZZTVGDBNQOPIHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.715485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6545415
• LogD (pH = 7.4): 3.260903
• Log P: 3.5456097
• 摩尔折射率: 103.8276 cm^3
• 极化性: 40.31844 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: 4.64
• LOG S: -3.6
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5