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

• ChemBase编号: 717838
• 分子式: C21H30ClN3O2
• 平均质量: 391.9348
• 单一同位素质量: 391.2026549
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C21H30ClN3O2/c1-23(21(27)16-25-12-3-5-20(25)26)14-18-4-2-11-24(15-18)13-10-17-6-8-19(22)9-7-17/h6-9,18H,2-5,10-16H2,1H3
• InChIKey: YSNSCYHVBNYFEM-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-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509968
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3414767
• LogD (pH = 7.4): 0.20005997
• Log P: 1.9086022
• 摩尔折射率: 109.1975 cm^3
• 极化性: 42.22601 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7