1-{[1-(quinoline-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 672238
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc3c(nc2)cccc3)CCC1)C(=O)O
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c25-18(15-8-14-5-1-2-6-16(14)20-9-15)23-7-3-4-13(10-23)11-24-12-17(19(26)27)21-22-24/h1-2,5-6,8-9,12-13H,3-4,7,10-11H2,(H,26,27)
• InChIKey: YVZDWBWKIJQRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(quinoline-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(quinoline-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(quinolin-3-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3199317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6000317
• LogD (pH = 7.4): -1.6388831
• Log P: 1.2652764
• 摩尔折射率: 109.2359 cm^3
• 极化性: 37.977707 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.68
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4