4-(1H-imidazol-1-yl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 714494
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-13-2-6-22-11-14(20-15(22)10-13)16(24)21-7-3-18(4-8-21,17(25)26)23-9-5-19-12-23/h2,5-6,9-12H,3-4,7-8H2,1H3,(H,25,26)
• InChIKey: ZBWHDKADXOLMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9826317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2703201
• LogD (pH = 7.4): -0.97691643
• Log P: -0.26696882
• 摩尔折射率: 94.9743 cm^3
• 极化性: 35.19972 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• 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