3-(piperidine-1-carbonyl)pyrazine-2-carboxylic acid

• ChemBase编号: 312128
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: c1(c(C(=O)O)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)O)N1CCCCC1
• InChI: InChI=1S/C11H13N3O3/c15-10(14-6-2-1-3-7-14)8-9(11(16)17)13-5-4-12-8/h4-5H,1-3,6-7H2,(H,16,17)
• InChIKey: OENKFRNTAYNSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)pyrazine-2-carboxylic acid
• IUPAC传统名: 3-(piperidine-1-carbonyl)pyrazine-2-carboxylic acid
• 别名: 3-(1-piperidinylcarbonyl)-2-pyrazinecarboxylic acid

登记号

• CAS号: 302560-90-3
• MDL号: MFCD00435054

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6454642
• LogD (pH = 7.4): -3.1737413
• Log P: 0.11554308
• 摩尔折射率: 59.2702 cm^3
• 极化性: 22.305004 Å^3
• 极化表面积: 83.39 Å^2