1-{[(pyridin-3-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 123456
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: C1(C(=O)O)(CC(=O)Nc2cnccc2)CCCC1
• Canonical SMILES: O=C(CC1(CCCC1)C(=O)O)Nc1cccnc1
• InChI: InChI=1S/C13H16N2O3/c16-11(15-10-4-3-7-14-9-10)8-13(12(17)18)5-1-2-6-13/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)(H,17,18)
• InChIKey: PITWTFQKZMEVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(pyridin-3-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{[(pyridin-3-yl)carbamoyl]methyl}cyclopentane-1-carboxylic acid
• 别名: 1-(2-oxo-2-(pyridin-3-ylamino)ethyl)cyclopentanecarboxylic acid

登记号

• PubChem SID: 162217809
• PubChem CID: 39046028

理论计算性质

• Acid pKa: 3.7929447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2012657
• LogD (pH = 7.4): -1.8211417
• Log P: 0.6211046
• 摩尔折射率: 66.1327 cm^3
• 极化性: 25.180973 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true