4-(2-methyl-1H-imidazol-1-yl)-1-{[(3-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid

• ChemBase编号: 660338
• 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)NCc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H24N4O3/c1-14-4-3-5-16(12-14)13-21-18(26)22-9-6-19(7-10-22,17(24)25)23-11-8-20-15(23)2/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3,(H,21,26)(H,24,25)
• InChIKey: UCNHRSUUHXKRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{[(3-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-{[(3-methylphenyl)methyl]carbamoyl}piperidine-4-carboxylic acid
• 别名: 1-{[(3-methylbenzyl)amino]carbonyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7091486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.013536177
• LogD (pH = 7.4): -0.35764632
• Log P: -0.03079834
• 摩尔折射率: 97.4241 cm^3
• 极化性: 37.147667 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