1-{[1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 608285
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O4/c1-10-13(5-12(6-18)15(24)19-10)16(25)22-4-2-3-11(7-22)8-23-9-14(17(26)27)20-21-23/h5,9,11H,2-4,7-8H2,1H3,(H,19,24)(H,26,27)
• InChIKey: HJHQQYGSYVCLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(5-cyano-2-methyl-6-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(5-cyano-2-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0250702
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9474797
• LogD (pH = 7.4): -4.46076
• Log P: -0.49128598
• 摩尔折射率: 106.9176 cm^3
• 极化性: 34.879196 Å^3
• 极化表面积: 141.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.68
• 极化表面积: 144.97 Å^2
• 可自由旋转的化学键: 4