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

• ChemBase编号: 784151
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1(cncc1)c1ccc(CN2CCN(Cc3c(C)cccc3)CC2)cc1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H26N4/c1-19-4-2-3-5-21(19)17-25-14-12-24(13-15-25)16-20-6-8-22(9-7-20)26-11-10-23-18-26/h2-11,18H,12-17H2,1H3
• InChIKey: UEARAADAGHMJCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33288926
• LogD (pH = 7.4): 2.4946175
• Log P: 3.7628212
• 摩尔折射率: 118.253 cm^3
• 极化性: 42.227272 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.0
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5