4-hydroxy-1-[(4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase编号: 713529
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)Nc1ccc(cc1)C
• InChI: InChI=1S/C14H18N2O4/c1-10-2-4-11(5-3-10)15-13(19)16-8-6-14(20,7-9-16)12(17)18/h2-5,20H,6-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: TVIUMAOMOYYQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[(4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[(4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-{[(4-methylphenyl)amino]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5946915
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0381044
• LogD (pH = 7.4): -2.4825108
• Log P: 0.86237425
• 摩尔折射率: 74.281 cm^3
• 极化性: 27.781649 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.16
• LOG S: -2.68
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2