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

• ChemBase ID: 631026
• Molecular Formular: C13H16F2N2O3
• Molecular Mass: 286.2745464
• Monoisotopic Mass: 286.11289882
• SMILES: C(=O)(c1c(cc(cc1F)OC)F)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H16F2N2O3/c1-20-7-4-8(14)12(9(15)5-7)13(19)17-10-2-3-16-6-11(10)18/h4-5,10-11,16,18H,2-3,6H2,1H3,(H,17,19)/t10-,11-/m1/s1
• InChIKey: PZJQHYTXZJUBHD-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.939911
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.028474
• LogD (pH = 7.4): -1.8589431
• Log P: 0.1287583
• Molar Refractivity: 68.1826 cm^3
• Polarizability: 25.836477 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.47
• LOG S: -2.2
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3