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

• ChemBase ID: 619950
• Molecular Formular: C14H18F2N2O4S
• Molecular Mass: 348.3655264
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-[(3-hydroxypiperidin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-(3-hydroxypiperidin-1-ylsulfonyl)benzamide
• Synonyms: N-(2,2-difluoroethyl)-4-[(3-hydroxy-1-piperidinyl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.86024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34274328
• LogD (pH = 7.4): 0.34274322
• Log P: 0.34274334
• Molar Refractivity: 80.0483 cm^3
• Polarizability: 30.902893 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.2
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3