4-(1H-imidazol-1-yl)-1-{[(4-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid

• ChemBase编号: 658095
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H22N4O3/c1-14-2-4-15(5-3-14)12-20-17(25)21-9-6-18(7-10-21,16(23)24)22-11-8-19-13-22/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,20,25)(H,23,24)
• InChIKey: TZUDQSNBTWMWPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6123533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32901704
• LogD (pH = 7.4): -0.38744044
• Log P: 0.35298803
• 摩尔折射率: 92.9834 cm^3
• 极化性: 35.388046 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.97
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4