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

• ChemBase编号: 670572
• 分子式: C23H34ClN3O2
• 平均质量: 419.98796
• 单一同位素质量: 419.23395502
• SMILES: N1(C(=O)CCCC1)CCC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCCCC1=O)C
• InChI: InChI=1S/C23H34ClN3O2/c1-25(22(28)12-16-27-14-3-2-6-23(27)29)17-20-5-4-13-26(18-20)15-11-19-7-9-21(24)10-8-19/h7-10,20H,2-6,11-18H2,1H3
• InChIKey: TVZUQEMBMGSTET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.65989554
• LogD (pH = 7.4): 0.8816411
• Log P: 2.5901835
• 摩尔折射率: 118.4979 cm^3
• 极化性: 45.904785 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8