2,6-difluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methylbenzamide

• ChemBase ID: 775906
• Molecular Formular: C13H16F2N2O2
• Molecular Mass: 270.2751464
• Monoisotopic Mass: 270.1179842
• SMILES: C(=O)(c1c(c(ccc1F)C)F)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C13H16F2N2O2/c1-7-2-3-8(14)11(12(7)15)13(19)17-9-4-5-16-6-10(9)18/h2-3,9-10,16,18H,4-6H2,1H3,(H,17,19)/t9-,10-/m1/s1
• InChIKey: SAJVUOGPXFQWKO-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methylbenzamide
• IUPAC Traditional name: 2,6-difluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methylbenzamide
• Synonyms: 2,6-difluoro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.895685
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3573794
• LogD (pH = 7.4): -1.1878408
• Log P: 0.79985094
• Molar Refractivity: 66.7606 cm^3
• Polarizability: 25.022596 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: -0.28
• LOG S: -2.24
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2