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

• ChemBase编号: 90867
• 分子式: C11H14N2O2
• 平均质量: 206.24106
• 单一同位素质量: 206.1055277
• SMILES: n1c(cc(cc1)N1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1)N1CCCCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)10-8-9(4-5-12-10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,14,15)
• InChIKey: SKWHGCFXCHSXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)pyridine-2-carboxylic acid
• IUPAC传统名: 4-(piperidin-1-yl)pyridine-2-carboxylic acid
• 别名: 4-Piperidin-1-ylpyridine-2-carboxylic acid 97%

登记号

• MDL号: MFCD06382852
• PubChem SID: 162077576
• PubChem CID: 270402

理论计算性质

• Acid pKa: 2.1924217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07746371
• LogD (pH = 7.4): 0.061407287
• Log P: 0.076915644
• 摩尔折射率: 57.3559 cm^3
• 极化性: 21.393196 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true