N-(3-fluorophenyl)-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]methanesulfonamide

• ChemBase编号: 492208
• 分子式: C13H16FN3O4S
• 平均质量: 329.3472432
• 单一同位素质量: 329.08455523
• SMILES: S(=O)(=O)(N(CC(=O)N1CC(=O)NCC1)c1cc(F)ccc1)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)CN(S(=O)(=O)C)c1cccc(c1)F
• InChI: InChI=1S/C13H16FN3O4S/c1-22(20,21)17(11-4-2-3-10(14)7-11)9-13(19)16-6-5-15-12(18)8-16/h2-4,7H,5-6,8-9H2,1H3,(H,15,18)
• InChIKey: IGOPAVKYBUCLAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-(3-fluorophenyl)-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]methanesulfonamide
• 别名: N-(3-fluorophenyl)-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.91083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4456524
• LogD (pH = 7.4): -1.4456536
• Log P: -1.4456524
• 摩尔折射率: 76.389 cm^3
• 极化性: 30.084757 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: 1.14
• LOG S: -2.57
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3