5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 559205
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-18-9-12(4-5-13(18)20)15(21)19-8-2-3-11(10-19)14-16-6-7-17-14/h4-7,9,11H,2-3,8,10H2,1H3,(H,16,17)
• InChIKey: DNGHFQNRCCZKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.009815
• LogD (pH = 7.4): -0.29652053
• Log P: -0.2537943
• 摩尔折射率: 79.5945 cm^3
• 极化性: 29.738663 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.6
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2