(3R,4R)-4-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine-3,4-diol

• ChemBase ID: 726660
• Molecular Formular: C16H19F4NO4
• Molecular Mass: 365.3199728
• Monoisotopic Mass: 365.12502097
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C16H19F4NO4/c1-2-15(24)7-8-21(9-12(15)22)13(23)10-5-3-4-6-11(10)25-16(19,20)14(17)18/h3-6,12,14,22,24H,2,7-9H2,1H3/t12-,15-/m1/s1
• InChIKey: LVTVLMDSUGUTMP-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8589053
• LogD (pH = 7.4): 1.858905
• Log P: 1.8589054
• Molar Refractivity: 80.5021 cm^3
• Polarizability: 30.242271 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.48
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5