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

• ChemBase编号: 388133
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1c([nH]cc1CN1CCN(CCc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-3-7-19(8-4-1)11-12-25-13-15-26(16-14-25)18-21-17-23-22(24-21)20-9-5-2-6-10-20/h1-10,17H,11-16,18H2,(H,23,24)
• InChIKey: PFWGKLSDNVALAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8608869
• LogD (pH = 7.4): 2.8435743
• Log P: 3.7626686
• 摩尔折射率: 117.5526 cm^3
• 极化性: 42.224377 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: 4.36
• LOG S: -3.42
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6