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

• ChemBase编号: 594596
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-18-21(24-22(23-18)20-10-6-3-7-11-20)17-26-14-12-25(13-15-26)16-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3,(H,23,24)
• InChIKey: RVBZZMFBENCQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74367166
• LogD (pH = 7.4): 2.9235787
• Log P: 3.6735687
• 摩尔折射率: 117.9473 cm^3
• 极化性: 42.2194 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 4.32
• LOG S: -3.21
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5