1-{3-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 597964
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: n1(c(c(nc1)c1ccccc1)CCc1ccccc1)C1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)n1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-19(28)26-16-8-13-22(17-26)27-18-25-24(21-11-6-3-7-12-21)23(27)15-14-20-9-4-2-5-10-20/h2-7,9-12,18,22H,8,13-17H2,1H3
• InChIKey: SITKBDSTRCSBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-phenyl-5-(2-phenylethyl)imidazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-3-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5274994
• LogD (pH = 7.4): 4.1013174
• Log P: 4.1230874
• 摩尔折射率: 112.5449 cm^3
• 极化性: 44.64423 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5