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

• ChemBase编号: 604173
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H26N4/c1-4-16-12-22(11-10-21(16)3)13-17-14(2)19-18(20-17)15-8-6-5-7-9-15/h5-9,16H,4,10-13H2,1-3H3,(H,19,20)
• InChIKey: JTGGZFBAYCFZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4719339
• LogD (pH = 7.4): 1.6634746
• Log P: 2.8881931
• 摩尔折射率: 102.2775 cm^3
• 极化性: 36.277683 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: 3.52
• LOG S: -2.37
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3