2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide

• ChemBase编号: 658778
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(CCNC(=O)CC1N(Cc2ccccc2)CCNC1=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C16H24N4O4S/c1-17-25(23,24)10-8-18-15(21)11-14-16(22)19-7-9-20(14)12-13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3,(H,18,21)(H,19,22)
• InChIKey: DMYIIQNZXHWPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-{2-[(methylamino)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.689396
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5026991
• LogD (pH = 7.4): -1.4166124
• Log P: -1.349389
• 摩尔折射率: 93.8018 cm^3
• 极化性: 37.32911 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.55
• LOG S: -1.87
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 7