1-ethyl-4-{2-[2-(4-phenyl-1H-imidazol-5-yl)phenoxy]ethyl}piperazine

• ChemBase编号: 855173
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(OCCN2CCN(CC2)CC)cccc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccccc1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-2-26-12-14-27(15-13-26)16-17-28-21-11-7-6-10-20(21)23-22(24-18-25-23)19-8-4-3-5-9-19/h3-11,18H,2,12-17H2,1H3,(H,24,25)
• InChIKey: PXDKQXFCWJPKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.421054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4231495
• LogD (pH = 7.4): 2.3881261
• Log P: 3.5199788
• 摩尔折射率: 114.0717 cm^3
• 极化性: 46.916565 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.4
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7