4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 536565
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H25FN2O3S/c18-16-7-2-1-6-15(16)10-9-14-5-3-11-20(13-14)17(21)8-4-12-24(19,22)23/h1-2,6-7,14H,3-5,8-13H2,(H2,19,22,23)
• InChIKey: XJZTUCVRSGTPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6419882
• LogD (pH = 7.4): 1.6419694
• Log P: 1.6419886
• 摩尔折射率: 91.4723 cm^3
• 极化性: 36.017105 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 7