4-[1-(1-methylpiperidin-4-yl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

• ChemBase编号: 437052
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)O)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1cnc(c1c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-24-13-11-19(12-14-24)25-15-23-20(16-5-3-2-4-6-16)21(25)17-7-9-18(10-8-17)22(26)27/h2-10,15,19H,11-14H2,1H3,(H,26,27)
• InChIKey: XBZNXUMTNUJNDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8699548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45492566
• LogD (pH = 7.4): 0.62763035
• Log P: 0.62611103
• 摩尔折射率: 106.3947 cm^3
• 极化性: 43.194225 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: 1.19
• LOG S: -2.85
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4