4-(1-{1-azabicyclo[2.2.2]octan-3-yl}-4-phenyl-1H-imidazol-5-yl)benzoic acid

• ChemBase编号: 504528
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)O)cc1)C1CN2CCC1CC2
• Canonical SMILES: OC(=O)c1ccc(cc1)c1c(ncn1C1CN2CCC1CC2)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-23(28)19-8-6-18(7-9-19)22-21(17-4-2-1-3-5-17)24-15-26(22)20-14-25-12-10-16(20)11-13-25/h1-9,15-16,20H,10-14H2,(H,27,28)
• InChIKey: DMUHPHQVBARJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-azabicyclo[2.2.2]octan-3-yl}-4-phenyl-1H-imidazol-5-yl)benzoic acid
• IUPAC传统名: 4-(3-{1-azabicyclo[2.2.2]octan-3-yl}-5-phenylimidazol-4-yl)benzoic acid
• 别名: 4-[1-(1-azabicyclo[2.2.2]oct-3-yl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.874047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75222987
• LogD (pH = 7.4): 0.97358567
• Log P: 0.9728936
• 摩尔折射率: 108.9139 cm^3
• 极化性: 44.299713 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.33
• LOG S: -3.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4