2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 425815
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)CC(=C)C
• InChI: InChI=1S/C17H31N3O2/c1-7-19(11-13(2)3)15(21)10-14-16(22)18-8-9-20(14)12-17(4,5)6/h14H,2,7-12H2,1,3-6H3,(H,18,22)
• InChIKey: WTFYKZVVXGNCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.650061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2896807
• LogD (pH = 7.4): 1.2129762
• Log P: 1.4344462
• 摩尔折射率: 89.3031 cm^3
• 极化性: 35.012486 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -1.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6