5-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 851118
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-11-4-5-13(25-3)14(10-11)26(23,24)20-8-6-12(7-9-20)17(2)15(21)18-16(22)19-17/h4-5,10,12H,6-9H2,1-3H3,(H2,18,19,21,22)
• InChIKey: PNCNCDALLRCRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(2-methoxy-5-methylphenyl)sulfonyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.101047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8741072
• LogD (pH = 7.4): 0.87326425
• Log P: 0.874118
• 摩尔折射率: 95.2994 cm^3
• 极化性: 37.527905 Å^3
• 极化表面积: 104.81 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: 1.61
• LOG S: -3.36
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3