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

• ChemBase编号: 688558
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(CCc2ccccc2)CC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCN(CC1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-19-22(25-23(24-19)21-10-6-3-7-11-21)18-27-16-14-26(15-17-27)13-12-20-8-4-2-5-9-20/h2-11H,12-18H2,1H3,(H,24,25)
• InChIKey: ZAKOBZGDZIGBJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5202055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81490713
• LogD (pH = 7.4): 3.0197651
• Log P: 3.96223
• 摩尔折射率: 122.7023 cm^3
• 极化性: 43.98839 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -3.79
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6