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

• ChemBase编号: 580813
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: n1(c(=O)cccc1)CC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C22H28ClN3O2/c1-24(22(28)17-26-13-3-2-6-21(26)27)15-19-5-4-12-25(16-19)14-11-18-7-9-20(23)10-8-18/h2-3,6-10,13,19H,4-5,11-12,14-17H2,1H3
• InChIKey: CQLPWCPQPDNWPV-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-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.325748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7450054
• LogD (pH = 7.4): 0.79653114
• Log P: 2.5050733
• 摩尔折射率: 114.9849 cm^3
• 极化性: 43.579422 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: 2.39
• LOG S: -4.17
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7