4-[2-(benzenesulfonyl)ethyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 499412
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)CN(C(C1)C)CCS(=O)(=O)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H24N2O3S/c1-16-8-10-18(11-9-16)22-14-17(2)21(15-20(22)23)12-13-26(24,25)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3
• InChIKey: XUVNCNXOABJURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzenesulfonyl)ethyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(benzenesulfonyl)ethyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[2-(phenylsulfonyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.525436
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5009987
• LogD (pH = 7.4): 2.5189767
• Log P: 2.5192108
• 摩尔折射率: 102.5529 cm^3
• 极化性: 40.706036 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.51
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5