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

• ChemBase编号: 424057
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccccc1c1nccn1C)c1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-17-8-4-7-11-21(17)26-14-15-27(18(2)16-26)23(28)20-10-6-5-9-19(20)22-24-12-13-25(22)3/h4-13,18H,14-16H2,1-3H3
• InChIKey: XGFHOILWGDKRSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5689077
• LogD (pH = 7.4): 4.0553374
• Log P: 4.069451
• 摩尔折射率: 123.8915 cm^3
• 极化性: 42.99798 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: 1.32
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3