N-{2-[1-(2,3,4-trifluorobenzenesulfonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 439020
• 分子式: C15H19F3N2O3S
• 平均质量: 364.3831696
• 单一同位素质量: 364.10684814
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H19F3N2O3S/c1-10(21)19-8-7-11-4-2-3-9-20(11)24(22,23)13-6-5-12(16)14(17)15(13)18/h5-6,11H,2-4,7-9H2,1H3,(H,19,21)
• InChIKey: SXYSBBLJUBOVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2,3,4-trifluorobenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(2,3,4-trifluorobenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-(2-{1-[(2,3,4-trifluorophenyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.550384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4466902
• LogD (pH = 7.4): 1.44669
• Log P: 1.4466902
• 摩尔折射率: 82.7297 cm^3
• 极化性: 31.96852 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.41
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4