N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase编号: 648674
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(NC(C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C15H21N3O4S/c1-11-4-6-13(7-5-11)18-9-8-17(10-14(18)19)15(20)12(2)16-23(3,21)22/h4-7,12,16H,8-10H2,1-3H3
• InChIKey: DRFZISUGRKXFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• 别名: N-{1-methyl-2-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.125295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5061778
• LogD (pH = 7.4): -0.5068922
• Log P: -0.50616866
• 摩尔折射率: 85.7077 cm^3
• 极化性: 33.885174 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3