(3S,4S)-1-[3-(difluoromethoxy)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 700988
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CC[C@]([C@H](C1)O)(C)O)F
• InChI: InChI=1S/C14H17F2NO4/c1-14(20)5-6-17(8-11(14)18)12(19)9-3-2-4-10(7-9)21-13(15)16/h2-4,7,11,13,18,20H,5-6,8H2,1H3/t11-,14-/m0/s1
• InChIKey: FRCWKGLHXWSXFC-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(difluoromethoxy)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[3-(difluoromethoxy)benzoyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[3-(difluoromethoxy)benzoyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9486667
• LogD (pH = 7.4): 0.94866645
• Log P: 0.9486668
• Molar Refractivity: 70.8615 cm^3
• Polarizability: 26.881468 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.88
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3