1-ethyl-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazine-2,3-dione

• ChemBase编号: 557468
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C1(=O)C(=O)N(CCN1Cc1n(cnc1)CC(C)C)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1cncn1CC(C)C
• InChI: InChI=1S/C14H22N4O2/c1-4-16-5-6-17(14(20)13(16)19)9-12-7-15-10-18(12)8-11(2)3/h7,10-11H,4-6,8-9H2,1-3H3
• InChIKey: YZAMYFMTKHRUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27842015
• LogD (pH = 7.4): 0.16398129
• Log P: 0.19633393
• 摩尔折射率: 76.5352 cm^3
• 极化性: 29.03436 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.98
• LOG S: -1.7
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5