5-[1-(ethanesulfonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 827164
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(S(=O)(=O)CC)CC1
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)C1(NC(=O)NC1=O)c1cccnc1
• InChI: InChI=1S/C15H20N4O4S/c1-2-24(22,23)19-8-5-11(6-9-19)15(12-4-3-7-16-10-12)13(20)17-14(21)18-15/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H2,17,18,20,21)
• InChIKey: BMPWMVAVZGJZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(ethanesulfonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(ethanesulfonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(ethylsulfonyl)piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.75547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9944605
• LogD (pH = 7.4): -0.93984145
• Log P: -0.93716836
• 摩尔折射率: 86.2255 cm^3
• 极化性: 34.228947 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.36
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 3