2-(piperazin-1-yl)pyridine-4-carboxylic acid

• ChemBase编号: 90878
• 分子式: C10H13N3O2
• 平均质量: 207.22912
• 单一同位素质量: 207.10077667
• SMILES: n1c(cc(cc1)C(=O)O)N1CCNCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCNCC1
• InChI: InChI=1S/C10H13N3O2/c14-10(15)8-1-2-12-9(7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2,(H,14,15)
• InChIKey: RVLCNVLCYNCBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(piperazin-1-yl)pyridine-4-carboxylic acid
• 别名: 2-Piperazin-1-ylpyridine-4-carboxylic acid; 2-(Piperazin-1-yl)isonicotinic acid 97%

登记号

• MDL号: MFCD08235204
• PubChem SID: 162077587
• PubChem CID: 26967249

理论计算性质

• Acid pKa: 0.83127195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1442783
• LogD (pH = 7.4): -1.9060202
• Log P: -1.9034255
• 摩尔折射率: 56.6548 cm^3
• 极化性: 21.08758 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true