4-hydroxy-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 364407
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C15H17N3O4/c1-10-3-2-6-18-9-11(16-12(10)18)13(19)17-7-4-15(22,5-8-17)14(20)21/h2-3,6,9,22H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: OEBMMAXZWHQXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9710736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1465719
• LogD (pH = 7.4): -3.4284573
• Log P: -1.0414907
• 摩尔折射率: 79.3261 cm^3
• 极化性: 29.44481 Å^3
• 极化表面积: 95.14 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.06
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 2