N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase编号: 399087
• 分子式: C13H17F3N2O4S
• 平均质量: 354.3452896
• 单一同位素质量: 354.08611269
• SMILES: S(=O)(=O)(NC[C@H]1[C@H](O)CNCC1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H17F3N2O4S/c14-13(15,16)22-10-1-3-11(4-2-10)23(20,21)18-7-9-5-6-17-8-12(9)19/h1-4,9,12,17-19H,5-8H2/t9-,12+/m0/s1
• InChIKey: FHUOIABWKPUTOU-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-(trifluoromethoxy)benzenesulfonamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-4-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.349607
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8544189
• LogD (pH = 7.4): -0.69510174
• Log P: 1.0531596
• 摩尔折射率: 72.42 cm^3
• 极化性: 30.102972 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.25
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4