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

• ChemBase编号: 659923
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c([nH]cc1CN1CC(N(CC1)C)CC)c1ccccc1
• Canonical SMILES: CCC1CN(CCN1C)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C17H24N4/c1-3-16-13-21(10-9-20(16)2)12-15-11-18-17(19-15)14-7-5-4-6-8-14/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,18,19)
• InChIKey: XSDSFBQKBOUZOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43665978
• LogD (pH = 7.4): 1.4945352
• Log P: 2.6886318
• 摩尔折射率: 97.1278 cm^3
• 极化性: 34.513416 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: 3.31
• LOG S: -1.85
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3