4,6-dimethyl-3-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 749358
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C15H19N5O2/c1-10-7-11(2)18-14(21)13(10)15(22)19-5-3-12(4-6-19)20-8-16-17-9-20/h7-9,12H,3-6H2,1-2H3,(H,18,21)
• InChIKey: ZSRNIJOJQBYCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3556781
• LogD (pH = 7.4): -1.3555074
• Log P: -1.3554146
• 摩尔折射率: 85.425 cm^3
• 极化性: 30.721426 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.95
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2