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

• ChemBase编号: 284198
• 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)(C1CCNCC1)C
• Canonical SMILES: O=C1NC(=O)NC1(C)C1CCNCC1
• InChI: InChI=1S/C9H15N3O2/c1-9(6-2-4-10-5-3-6)7(13)11-8(14)12-9/h6,10H,2-5H2,1H3,(H2,11,12,13,14)
• InChIKey: PUMKMANHZZWGMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19039133
• PubChem SID: 180669729
• PubChem CID: 56709706

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.37
• LOG S: -1.63
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 1

JChem

• Acid pKa: 10.434871
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.9221494
• LogD (pH = 7.4): -3.2509964
• Log P: -1.2417743
• 摩尔折射率: 50.4791 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

• 熔点: 243 - 245°C
• 疏水性(logP): -1.041

产品相关信息

• 纯度: 95%