1-(3-{[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 727884
• 分子式: C23H24ClN3O
• 平均质量: 393.90916
• 单一同位素质量: 393.16079008
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)Cl)CC1CN(C(=O)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1n(cnc1c1ccccc1)CC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C23H24ClN3O/c1-17(28)26-13-5-6-18(14-26)15-27-16-25-22(19-7-3-2-4-8-19)23(27)20-9-11-21(24)12-10-20/h2-4,7-12,16,18H,5-6,13-15H2,1H3
• InChIKey: UQMGEYSYXDGMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[5-(4-chlorophenyl)-4-phenylimidazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-3-{[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7917612
• LogD (pH = 7.4): 4.0341654
• Log P: 4.0386567
• 摩尔折射率: 112.9337 cm^3
• 极化性: 46.15844 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4