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

• ChemBase编号: 649336
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c([nH]cc1CN1CCN(CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C16H22N4/c1-2-19-8-10-20(11-9-19)13-15-12-17-16(18-15)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,17,18)
• InChIKey: NYAJVLLCDBKSDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76650107
• LogD (pH = 7.4): 1.2015578
• Log P: 2.1063423
• 摩尔折射率: 92.9336 cm^3
• 极化性: 32.666798 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -1.61
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3