2-(1,4-dimethylpiperazin-2-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide

• ChemBase编号: 840901
• 分子式: C16H24FN3O3S
• 平均质量: 357.4434632
• 单一同位素质量: 357.15224086
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)CC1N(CCN(C1)C)C
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCCS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H24FN3O3S/c1-19-8-9-20(2)14(12-19)11-16(21)18-7-10-24(22,23)15-5-3-13(17)4-6-15/h3-6,14H,7-12H2,1-2H3,(H,18,21)
• InChIKey: CKTKYEQJZYRSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.5610075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5622796
• LogD (pH = 7.4): -0.05733277
• Log P: 0.16570619
• 摩尔折射率: 91.0237 cm^3
• 极化性: 36.125267 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6