4-(3-methanesulfonylpropanoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 626643
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: N1(C(=O)CN(C(=O)CCS(=O)(=O)C)C(C1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C16H22N2O4S/c1-12-4-6-14(7-5-12)18-10-13(2)17(11-16(18)20)15(19)8-9-23(3,21)22/h4-7,13H,8-11H2,1-3H3
• InChIKey: NJZQNZBYXUOTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methanesulfonylpropanoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-methanesulfonylpropanoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[3-(methylsulfonyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294379
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25855425
• LogD (pH = 7.4): -0.25855422
• Log P: -0.25855422
• 摩尔折射率: 87.8184 cm^3
• 极化性: 34.561886 Å^3
• 极化表面积: 74.76 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: 0.54
• LOG S: -2.13
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4