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

• ChemBase编号: 459836
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(N2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)c1ccccc1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C20H22N4/c1-23-11-13-24(14-12-23)18-10-6-5-9-17(18)20-19(21-15-22-20)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,22)
• InChIKey: ZIEKMCVVIWPWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(4-phenyl-1H-imidazol-5-yl)phenyl]piperazine
• IUPAC传统名: 1-methyl-4-[2-(5-phenyl-3H-imidazol-4-yl)phenyl]piperazine
• 别名: 1-methyl-4-[2-(4-phenyl-1H-imidazol-5-yl)phenyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.683605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6815504
• LogD (pH = 7.4): 2.7103298
• Log P: 3.4102414
• 摩尔折射率: 99.2694 cm^3
• 极化性: 40.351997 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: 4.36
• LOG S: -4.24
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3