5-[1-(piperidin-1-yl)ethyl]furan-2-carboxylic acid

• ChemBase编号: 311998
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: c1(oc(cc1)C(=O)O)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C12H17NO3/c1-9(13-7-3-2-4-8-13)10-5-6-11(16-10)12(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)
• InChIKey: GHIVIJCNBBEVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-1-yl)ethyl]furan-2-carboxylic acid
• IUPAC传统名: 5-[1-(piperidin-1-yl)ethyl]furan-2-carboxylic acid
• 别名: 5-[1-(1-piperidinyl)ethyl]-2-furoic acid hydrochloride

登记号

• MDL号: MFCD04149354

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91151804
• LogD (pH = 7.4): -0.9311962
• Log P: -0.911748
• 摩尔折射率: 60.6861 cm^3
• 极化性: 23.233118 Å^3
• 极化表面积: 53.68 Å^2