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

• ChemBase编号: 448180
• 分子式: C22H25Cl2FN2O
• 平均质量: 423.3511032
• 单一同位素质量: 422.13279701
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c(cc(cc1)F)Cl
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1Cl)F)C
• InChI: InChI=1S/C22H25Cl2FN2O/c1-26(22(28)20-7-6-19(25)14-21(20)24)15-17-9-12-27(13-10-17)11-8-16-2-4-18(23)5-3-16/h2-7,14,17H,8-13,15H2,1H3
• InChIKey: VNWVWTJMIHTKRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9046775
• LogD (pH = 7.4): 3.481631
• Log P: 5.1225705
• 摩尔折射率: 114.3925 cm^3
• 极化性: 43.4725 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6