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

• ChemBase编号: 745190
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(n(cnc1c1ccccc1)C1CCN(C(=O)C)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)N1CCC(CC1)n1cnc(c1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-17-9-10-21(15-18(17)2)24-23(20-7-5-4-6-8-20)25-16-27(24)22-11-13-26(14-12-22)19(3)28/h4-10,15-16,22H,11-14H2,1-3H3
• InChIKey: ANTKXZLXDBFDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3,4-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(3,4-dimethylphenyl)-4-phenylimidazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[5-(3,4-dimethylphenyl)-4-phenyl-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): 3.7127728
• LogD (pH = 7.4): 3.9548154
• Log P: 3.9592972
• 摩尔折射率: 113.4921 cm^3
• 极化性: 46.052036 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3