1-[(4-chlorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 860433
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(ccc1)C)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCc1cccc(n1)C
• InChI: InChI=1S/C21H24ClN3O2/c1-15-3-2-4-19(24-15)11-12-23-21(27)17-7-10-20(26)25(14-17)13-16-5-8-18(22)9-6-16/h2-6,8-9,17H,7,10-14H2,1H3,(H,23,27)
• InChIKey: WPTYZVJBIIDNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(6-methyl-2-pyridinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.880667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9802713
• LogD (pH = 7.4): 2.166205
• Log P: 2.1691942
• 摩尔折射率: 105.2022 cm^3
• 极化性: 40.91612 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6