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

• ChemBase编号: 771372
• 分子式: C10H17N3O2
• 平均质量: 211.26088
• 单一同位素质量: 211.1320768
• SMILES: N1C(=O)C(NC1=O)(C1CCNCC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCNCC1
• InChI: InChI=1S/C10H17N3O2/c1-2-10(7-3-5-11-6-4-7)8(14)12-9(15)13-10/h7,11H,2-6H2,1H3,(H2,12,13,14,15)
• InChIKey: LHNKVNZEVVGKOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.43238
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.3996263
• LogD (pH = 7.4): -2.7284596
• Log P: -0.7199038
• 摩尔折射率: 55.0031 cm^3
• 极化性: 21.672688 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.16
• LOG S: -2.19
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 2