6-methyl-4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 769522
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(C(=O)N2CC(c3nc(n[nH]3)C)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C15H19N5O2/c1-9-6-12(7-13(21)16-9)15(22)20-5-3-4-11(8-20)14-17-10(2)18-19-14/h6-7,11H,3-5,8H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: LMTIKYXVWGTYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-4-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.07035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20837182
• LogD (pH = 7.4): 0.19967467
• Log P: 0.20859066
• 摩尔折射率: 85.048 cm^3
• 极化性: 30.635798 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -1.04
• LOG S: -1.82
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2