4-(2-methyl-1H-imidazol-1-yl)-1-{[(2-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid

• ChemBase编号: 630266
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)NCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)NCc1ccccc1C
• InChI: InChI=1S/C19H24N4O3/c1-14-5-3-4-6-16(14)13-21-18(26)22-10-7-19(8-11-22,17(24)25)23-12-9-20-15(23)2/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,21,26)(H,24,25)
• InChIKey: LZIDLGAYWNXJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{[(2-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-{[(2-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid
• 别名: 1-{[(2-methylbenzyl)amino]carbonyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6979415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.013719962
• LogD (pH = 7.4): -0.3577155
• Log P: -0.03090389
• 摩尔折射率: 97.4241 cm^3
• 极化性: 37.14789 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: 1.56
• LOG S: -3.13
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4