4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-phenylpiperazine-2-carboxylic acid

• ChemBase编号: 766341
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(N(CC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1c1ccccc1)C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H20N4O3/c1-14-7-8-18-21-16(12-23(18)11-14)19(25)22-9-10-24(17(13-22)20(26)27)15-5-3-2-4-6-15/h2-8,11-12,17H,9-10,13H2,1H3,(H,26,27)
• InChIKey: LVSAXXRBPORUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-phenylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-phenylpiperazine-2-carboxylic acid
• 别名: 4-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-phenyl-2-piperazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.374207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7212347
• LogD (pH = 7.4): -0.8504678
• Log P: 1.7113051
• 摩尔折射率: 101.8559 cm^3
• 极化性: 37.639633 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.8
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3