4-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 495875
• 分子式: C15H24N2O3S2
• 平均质量: 344.49266
• 单一同位素质量: 344.12283464
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)c1cc(sc1C)C)C
• InChI: InChI=1S/C15H24N2O3S2/c1-10(2)9-16-6-7-17(12(4)15(16)18)22(19,20)14-8-11(3)21-13(14)5/h8,10,12H,6-7,9H2,1-5H3
• InChIKey: WUKRXPPXBDOMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(2,5-dimethylthiophen-3-ylsulfonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2,5-dimethyl-3-thienyl)sulfonyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.177084
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8587277
• LogD (pH = 7.4): 2.8587277
• Log P: 2.8587277
• 摩尔折射率: 89.197 cm^3
• 极化性: 34.913452 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3