2-methyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 431925
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2n(cnc2)C)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1cncn1C)c1ccccc1C
• InChI: InChI=1S/C17H24N4/c1-14-6-4-5-7-17(14)21-9-8-20(15(2)11-21)12-16-10-18-13-19(16)3/h4-7,10,13,15H,8-9,11-12H2,1-3H3
• InChIKey: XOHZPIQZMFNUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-[(3-methylimidazol-4-yl)methyl]-4-(2-methylphenyl)piperazine
• 别名: 2-methyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-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): 0.9148433
• LogD (pH = 7.4): 2.302886
• Log P: 2.6080859
• 摩尔折射率: 88.3383 cm^3
• 极化性: 33.261147 Å^3
• 极化表面积: 24.3 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: 1.83
• LOG S: -1.83
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3