4-(cyanomethyl)-4-ethyl-2,6-dioxopiperidine-3-carbonitrile

• ChemBase编号: 109978
• 分子式: C10H11N3O2
• 平均质量: 205.21324
• 单一同位素质量: 205.08512661
• SMILES: CCC1(CC#N)CC(=O)NC(=O)C1C#N
• Canonical SMILES: N#CCC1(CC)CC(=O)NC(=O)C1C#N
• InChI: InChI=1S/C10H11N3O2/c1-2-10(3-4-11)5-8(14)13-9(15)7(10)6-12/h7H,2-3,5H2,1H3,(H,13,14,15)
• InChIKey: VNBUJNCWWDLJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyanomethyl)-4-ethyl-2,6-dioxopiperidine-3-carbonitrile
• IUPAC传统名: 4-(cyanomethyl)-4-ethyl-2,6-dioxopiperidine-3-carbonitrile
• 别名: α,α'-DICYANO-β-ETHYL-β-METHYLGLUTARIMIDE

登记号

• PubChem SID: 162106324
• PubChem CID: 44135524

理论计算性质

• Acid pKa: 4.141542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.549905
• LogD (pH = 7.4): -0.91710854
• Log P: -0.5423645
• 摩尔折射率: 51.0238 cm^3
• 极化性: 19.480309 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05213269

MP Biomedicals Rare Chemical collection