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

• ChemBase编号: 523666
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(c[nH]c1C)CN1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H24N4/c1-13-4-6-17(7-5-13)21-9-8-20(14(2)11-21)12-16-10-18-15(3)19-16/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,18,19)
• InChIKey: TVRNRFLPLUPHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0449562
• LogD (pH = 7.4): 2.4248335
• Log P: 2.6689453
• 摩尔折射率: 87.4826 cm^3
• 极化性: 33.263847 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.66
• LOG S: -1.68
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3