3,4-difluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase ID: 524529
• Molecular Formular: C12H14F2N2O2
• Molecular Mass: 256.2485664
• Monoisotopic Mass: 256.10233414
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H14F2N2O2/c13-8-2-1-7(5-9(8)14)12(18)16-10-3-4-15-6-11(10)17/h1-2,5,10-11,15,17H,3-4,6H2,(H,16,18)/t10-,11-/m1/s1
• InChIKey: FUXPFEYLESBARY-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC Traditional name: 3,4-difluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• Synonyms: 3,4-difluoro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929261
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8708215
• LogD (pH = 7.4): -1.7013605
• Log P: 0.28642955
• Molar Refractivity: 61.7194 cm^3
• Polarizability: 23.270596 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.9
• LOG S: -1.84
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2