1-(4-{4-[2-(3,4-dimethylphenyl)-1H-imidazol-1-yl]phenyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 635839
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(c2ccc(N3CCN(C(=O)C)CC3)cc2)ccn1)c1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)n1ccnc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H26N4O/c1-17-4-5-20(16-18(17)2)23-24-10-11-27(23)22-8-6-21(7-9-22)26-14-12-25(13-15-26)19(3)28/h4-11,16H,12-15H2,1-3H3
• InChIKey: ZJXFLMYESPACFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[2-(3,4-dimethylphenyl)-1H-imidazol-1-yl]phenyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[2-(3,4-dimethylphenyl)imidazol-1-yl]phenyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{4-[2-(3,4-dimethylphenyl)-1H-imidazol-1-yl]phenyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4607158
• LogD (pH = 7.4): 3.9576383
• Log P: 3.970081
• 摩尔折射率: 133.9403 cm^3
• 极化性: 43.90508 Å^3
• 极化表面积: 41.37 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: 4.05
• LOG S: -5.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3