4-(1H-imidazol-1-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 669025
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cn2c(n1)cccc2C)n1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-13-3-2-4-15-20-14(11-23(13)15)16(24)21-8-5-18(6-9-21,17(25)26)22-10-7-19-12-22/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,25,26)
• InChIKey: LTBVYBFVHOXFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.5845401
• LogD (pH = 7.4): -1.2907896
• Log P: -0.5818968
• 摩尔折射率: 95.0828 cm^3
• 极化性: 35.199585 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 2.9846194
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1