1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 373662
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C15H25N3O4/c1-15(2)13(20)16-14(21)18(15)10-12(19)17-8-5-4-6-11(17)7-9-22-3/h11H,4-10H2,1-3H3,(H,16,20,21)
• InChIKey: IGGPJVACDOOSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18351375
• LogD (pH = 7.4): -0.18427634
• Log P: -0.18350402
• 摩尔折射率: 80.5713 cm^3
• 极化性: 31.304466 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.88
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5