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

• ChemBase编号: 410459
• 分子式: C19H19Cl2NO2
• 平均质量: 364.26566
• 单一同位素质量: 363.07928421
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)O)Cl)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H19Cl2NO2/c20-16-5-1-3-14(10-16)19(24)15-4-2-8-22(12-15)11-13-6-7-18(23)17(21)9-13/h1,3,5-7,9-10,15,23H,2,4,8,11-12H2
• InChIKey: UTKRXVLAJDCBIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.010579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0942037
• LogD (pH = 7.4): 4.473656
• Log P: 4.4013934
• 摩尔折射率: 98.2362 cm^3
• 极化性: 38.01807 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -3.97
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4