(1r,4r)-4-{[2-(4-acetamidophenyl)-1H-imidazol-1-yl]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 842635
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)C[C@@H]1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1C[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-13(23)21-17-8-6-15(7-9-17)18-20-10-11-22(18)12-14-2-4-16(5-3-14)19(24)25/h6-11,14,16H,2-5,12H2,1H3,(H,21,23)(H,24,25)/t14-,16-
• InChIKey: VPKSCWIWUVCOHK-KOMQPUFPSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(4-acetamidophenyl)-1H-imidazol-1-yl]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[2-(4-acetamidophenyl)imidazol-1-yl]methyl}cyclohexane-1-carboxylic acid
• 别名: trans-4-({2-[4-(acetylamino)phenyl]-1H-imidazol-1-yl}methyl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.397312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4281121
• LogD (pH = 7.4): 0.27608833
• Log P: 1.4980179
• 摩尔折射率: 105.859 cm^3
• 极化性: 36.7217 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.21
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5