2-chloro-4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenol

• ChemBase编号: 456896
• 分子式: C20H23Cl2NO2
• 平均质量: 380.30812
• 单一同位素质量: 379.11058434
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)Cl)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23Cl2NO2/c21-17-4-1-3-15(9-17)11-20(14-24)7-2-8-23(13-20)12-16-5-6-19(25)18(22)10-16/h1,3-6,9-10,24-25H,2,7-8,11-14H2
• InChIKey: BCJWUWBUXWUPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenol
• 别名: 2-chloro-4-{[3-(3-chlorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.332682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3670413
• LogD (pH = 7.4): 3.8900585
• Log P: 3.9958034
• 摩尔折射率: 103.6736 cm^3
• 极化性: 40.343822 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: -3.98
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5