2-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,4-dimethylpiperazine

• ChemBase编号: 362050
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(CC2N(CCN(C2)C)C)ccn1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nccn1CC1CN(C)CCN1C
• InChI: InChI=1S/C18H26N4O/c1-4-23-17-8-6-5-7-16(17)18-19-9-10-22(18)14-15-13-20(2)11-12-21(15)3/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: ZRLMPCUMBZSZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,4-dimethylpiperazine
• IUPAC传统名: 2-{[2-(2-ethoxyphenyl)imidazol-1-yl]methyl}-1,4-dimethylpiperazine
• 别名: 2-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,4-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.082405
• LogD (pH = 7.4): 0.90305626
• Log P: 2.22789
• 摩尔折射率: 103.9623 cm^3
• 极化性: 36.925476 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.45
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5