2-(2-chlorophenyl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 491833
• 分子式: C23H28Cl2N2O
• 平均质量: 419.38722
• 单一同位素质量: 418.15786889
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C23H28Cl2N2O/c1-26(23(28)16-20-4-2-3-5-22(20)25)17-19-11-14-27(15-12-19)13-10-18-6-8-21(24)9-7-18/h2-9,19H,10-17H2,1H3
• InChIKey: QEIWIJIGEIVPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(2-chlorophenyl)-N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.742141
• LogD (pH = 7.4): 3.3190944
• Log P: 4.9600344
• 摩尔折射率: 118.2275 cm^3
• 极化性: 45.828594 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7