N-(2,2-difluoroethyl)-4-[(3-hydroxypiperidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 619950
• 分子式: C14H18F2N2O4S
• 平均质量: 348.3655264
• 单一同位素质量: 348.09553451
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC(C1)O)F
• InChI: InChI=1S/C14H18F2N2O4S/c15-13(16)8-17-14(20)10-3-5-12(6-4-10)23(21,22)18-7-1-2-11(19)9-18/h3-6,11,13,19H,1-2,7-9H2,(H,17,20)
• InChIKey: PNXWTEJGPQFIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-[(3-hydroxypiperidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-(3-hydroxypiperidin-1-ylsulfonyl)benzamide
• 别名: N-(2,2-difluoroethyl)-4-[(3-hydroxy-1-piperidinyl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.86024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34274328
• LogD (pH = 7.4): 0.34274322
• Log P: 0.34274334
• 摩尔折射率: 80.0483 cm^3
• 极化性: 30.902893 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: 0.54
• LOG S: -2.2
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3