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

• ChemBase编号: 389919
• 分子式: C22H32ClN3O2
• 平均质量: 405.96138
• 单一同位素质量: 405.21830496
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCCC1=O)C
• InChI: InChI=1S/C22H32ClN3O2/c1-24(21(27)11-15-26-13-3-5-22(26)28)16-19-4-2-12-25(17-19)14-10-18-6-8-20(23)9-7-18/h6-9,19H,2-5,10-17H2,1H3
• InChIKey: VRBMZAOYCSDDHR-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-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1044642
• LogD (pH = 7.4): 0.43707246
• Log P: 2.1456149
• 摩尔折射率: 113.8969 cm^3
• 极化性: 44.065117 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: 2.81
• LOG S: -2.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8