5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 284637
• 分子式: C9H15N3O2
• 平均质量: 197.2343
• 单一同位素质量: 197.11642674
• SMILES: N1C(=O)C(NC1=O)(C1CNCCC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCCNC1
• InChI: InChI=1S/C9H15N3O2/c1-9(6-3-2-4-10-5-6)7(13)11-8(14)12-9/h6,10H,2-5H2,1H3,(H2,11,12,13,14)
• InChIKey: LNGSJPIUWUAKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD09809861
• PubChem SID: 180670168
• PubChem CID: 24689382

理论计算性质

• Acid pKa: 9.889907
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.8885522
• LogD (pH = 7.4): -3.3681152
• Log P: -1.3350213
• 摩尔折射率: 50.3803 cm^3
• 极化性: 19.84267 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.041

产品相关信息

• 纯度: 95%