4-(2-methoxy-4-methylbenzenesulfonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 604662
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)CC(C)C)C)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-12(2)11-18-8-9-19(14(4)17(18)20)24(21,22)16-7-6-13(3)10-15(16)23-5/h6-7,10,12,14H,8-9,11H2,1-5H3
• InChIKey: OWGNJSGIVUSYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-4-methylbenzenesulfonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(2-methoxy-4-methylbenzenesulfonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-4-[(2-methoxy-4-methylphenyl)sulfonyl]-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.177048
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1423142
• LogD (pH = 7.4): 2.1423142
• Log P: 2.1423142
• 摩尔折射率: 93.483 cm^3
• 极化性: 36.970325 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4