2-[1-(1-methyl-6-oxopiperidin-3-yl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

• ChemBase编号: 573350
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(n(cnc1c1ccccc1)C1CN(C(=O)CC1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CN1CC(CCC1=O)n1cnc(c1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-24-13-16(11-12-19(24)26)25-14-23-20(15-7-3-2-4-8-15)21(25)17-9-5-6-10-18(17)22(27)28/h2-10,14,16H,11-13H2,1H3,(H,27,28)
• InChIKey: JJSOYWGNHSXMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methyl-6-oxopiperidin-3-yl)-4-phenyl-1H-imidazol-5-yl]benzoic acid
• IUPAC传统名: 2-[3-(1-methyl-6-oxopiperidin-3-yl)-5-phenylimidazol-4-yl]benzoic acid
• 别名: 2-[1-(1-methyl-6-oxopiperidin-3-yl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2722478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3217015
• LogD (pH = 7.4): -0.16459602
• Log P: 1.6781267
• 摩尔折射率: 105.7994 cm^3
• 极化性: 42.910385 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4