1-{[(pyridin-2-yl)carbamoyl]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 123743
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: C1(C(=O)O)(CC(=O)Nc2ncccc2)CCCCC1
• Canonical SMILES: O=C(CC1(CCCCC1)C(=O)O)Nc1ccccn1
• InChI: InChI=1S/C14H18N2O3/c17-12(16-11-6-2-5-9-15-11)10-14(13(18)19)7-3-1-4-8-14/h2,5-6,9H,1,3-4,7-8,10H2,(H,18,19)(H,15,16,17)
• InChIKey: IDWHUBRFABHXIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218096
• PubChem CID: 45495816

理论计算性质

• Acid pKa: 3.4500582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88407457
• LogD (pH = 7.4): -0.7468427
• Log P: 1.64461
• 摩尔折射率: 71.0472 cm^3
• 极化性: 27.016142 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