2-(1-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 377866
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(n(ccn1)Cc1ccc(C(=O)N2CCCCC2)cc1)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1ccnc1c1ccccc1C(=O)O)N1CCCCC1
• InChI: InChI=1S/C23H23N3O3/c27-22(25-13-4-1-5-14-25)18-10-8-17(9-11-18)16-26-15-12-24-21(26)19-6-2-3-7-20(19)23(28)29/h2-3,6-12,15H,1,4-5,13-14,16H2,(H,28,29)
• InChIKey: ZDVUVUQHEIUVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC传统名: 2-(1-{[4-(piperidine-1-carbonyl)phenyl]methyl}imidazol-2-yl)benzoic acid
• 别名: 2-{1-[4-(piperidin-1-ylcarbonyl)benzyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0182564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2443914
• LogD (pH = 7.4): 1.059733
• Log P: 2.311362
• 摩尔折射率: 121.8937 cm^3
• 极化性: 42.399952 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.62
• LOG S: -3.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5