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

• ChemBase编号: 836077
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H24N4/c1-3-20-9-11-21(12-10-20)13-16-14(2)18-17(19-16)15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3,(H,18,19)
• InChIKey: JUSDYPSLAHVTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8038397
• LogD (pH = 7.4): 1.3761742
• Log P: 2.3059037
• 摩尔折射率: 98.0833 cm^3
• 极化性: 34.431087 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: 3.12
• LOG S: -1.98
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3