4-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 356279
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C1(=O)N(CCN(C1C)Cc1ccc(S(=O)(=O)C)cc1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N2O3S/c1-13(2)11-19-10-9-18(14(3)17(19)20)12-15-5-7-16(8-6-15)23(4,21)22/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: DFXAYOLSMRKGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[4-(methylsulfonyl)benzyl]piperazin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.498069
• LogD (pH = 7.4): 1.5146706
• Log P: 1.5148864
• 摩尔折射率: 92.5736 cm^3
• 极化性: 36.726387 Å^3
• 极化表面积: 57.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.88
• 极化表面积: 57.69 Å^2