1-(4-methoxyphenyl)-3-methyl-4-[(3-methylthiophen-2-yl)sulfonyl]piperazin-2-one

• ChemBase编号: 837778
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)c1ccc(cc1)OC)C)c1c(ccs1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C17H20N2O4S2/c1-12-8-11-24-17(12)25(21,22)19-10-9-18(16(20)13(19)2)14-4-6-15(23-3)7-5-14/h4-8,11,13H,9-10H2,1-3H3
• InChIKey: KSKSIYKLDUTDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[(3-methylthiophen-2-yl)sulfonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-(3-methylthiophen-2-ylsulfonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(3-methyl-2-thienyl)sulfonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.923782
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5024073
• LogD (pH = 7.4): 2.5024073
• Log P: 2.5024073
• 摩尔折射率: 95.7821 cm^3
• 极化性: 37.896294 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.33
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3