1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 617062
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c2c(C(=O)N3CCN(Cc4c(C)cccc4)CC3)cccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-18-7-3-4-8-19(18)17-26-13-15-27(16-14-26)23(28)21-10-6-5-9-20(21)22-24-11-12-25(22)2/h3-12H,13-17H2,1-2H3
• InChIKey: QYMCPONYIJHSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[2-(1-methylimidazol-2-yl)benzoyl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-(2-methylbenzyl)-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.246868
• LogD (pH = 7.4): 3.2322881
• Log P: 3.4862287
• 摩尔折射率: 123.5868 cm^3
• 极化性: 43.3902 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.51
• LOG S: -3.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4