4-[2-(pyridin-4-yl)acetamido]cyclohexane-1-carboxylic acid

• ChemBase编号: 278971
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: C(=O)(NC1CCC(C(=O)O)CC1)Cc1ccncc1
• Canonical SMILES: O=C(Cc1ccncc1)NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O3/c17-13(9-10-5-7-15-8-6-10)16-12-3-1-11(2-4-12)14(18)19/h5-8,11-12H,1-4,9H2,(H,16,17)(H,18,19)
• InChIKey: NFBGVSZLXMXIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-4-yl)acetamido]cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-[2-(pyridin-4-yl)acetamido]cyclohexane-1-carboxylic acid
• 别名: 4-[2-(pyridin-4-yl)acetamido]cyclohexane-1-carboxylic acid

登记号

• MDL号: MFCD12522694
• PubChem SID: 164334881
• PubChem CID: 54595066

理论计算性质

• Acid pKa: 4.1051245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47986764
• LogD (pH = 7.4): -2.1152658
• Log P: -0.18995309
• 摩尔折射率: 69.1817 cm^3
• 极化性: 27.021324 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

分子性质

理化性质

• 疏水性(logP): -0.293

产品相关信息

• 纯度: 95%