3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 767652
• 分子式: C14H17F3N2O4S
• 平均质量: 366.3559896
• 单一同位素质量: 366.08611269
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: OC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S/c15-14(16,17)9-18-13(21)10-3-1-5-12(7-10)24(22,23)19-6-2-4-11(20)8-19/h1,3,5,7,11,20H,2,4,6,8-9H2,(H,18,21)
• InChIKey: SYFPKMOTVWZOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-(3-hydroxypiperidin-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.840153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83150375
• LogD (pH = 7.4): 0.8315037
• Log P: 0.83150387
• 摩尔折射率: 80.938 cm^3
• 极化性: 30.782011 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4