1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-2-carboxylic acid

• ChemBase编号: 736721
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H17N3O3/c1-10-5-6-13-16-11(9-17(13)8-10)14(19)18-7-3-2-4-12(18)15(20)21/h5-6,8-9,12H,2-4,7H2,1H3,(H,20,21)
• InChIKey: RWOYRIHAXMXYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-2-carboxylic acid
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-2-carboxylic acid
• 别名: 1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0845044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47061977
• LogD (pH = 7.4): -1.864667
• Log P: 0.5700511
• 摩尔折射率: 77.4493 cm^3
• 极化性: 28.776556 Å^3
• 极化表面积: 74.91 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: 0.51
• LOG S: -1.73
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 2