N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-3-(dimethylamino)-N-methylbenzamide

• ChemBase编号: 506675
• 分子式: C24H32ClN3O
• 平均质量: 413.98338
• 单一同位素质量: 413.22339034
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1cc(N(C)C)ccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C24H32ClN3O/c1-26(2)23-6-4-5-21(17-23)24(29)27(3)18-20-12-15-28(16-13-20)14-11-19-7-9-22(25)10-8-19/h4-10,17,20H,11-16,18H2,1-3H3
• InChIKey: LCWMUXSFTJGOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-3-(dimethylamino)-N-methylbenzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-3-(dimethylamino)-N-methylbenzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-3-(dimethylamino)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2586471
• LogD (pH = 7.4): 2.8428354
• Log P: 4.483868
• 摩尔折射率: 123.7999 cm^3
• 极化性: 46.732574 Å^3
• 极化表面积: 26.79 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: 4.4
• LOG S: -5.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6