2-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]benzoic acid

• ChemBase编号: 518006
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(cnc1c1ccccc1)CC1CCNCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C22H23N3O2/c26-22(27)19-9-5-4-8-18(19)21-20(17-6-2-1-3-7-17)24-15-25(21)14-16-10-12-23-13-11-16/h1-9,15-16,23H,10-14H2,(H,26,27)
• InChIKey: JDWPITSGXODMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]benzoic acid
• IUPAC传统名: 2-[5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-yl]benzoic acid
• 别名: 2-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2739284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7274739
• LogD (pH = 7.4): 0.9645245
• Log P: 0.96644914
• 摩尔折射率: 105.918 cm^3
• 极化性: 43.19974 Å^3
• 极化表面积: 67.15 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: 0.48
• LOG S: -2.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5