4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 484458
• Molecular Formular: C15H24F3NO3
• Molecular Mass: 323.3511696
• Monoisotopic Mass: 323.17082829
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCC(F)(F)F
• InChI: InChI=1S/C15H24F3NO3/c1-11-10-19(13(20)2-5-15(16,17)18)7-6-14(11,21)12-3-8-22-9-4-12/h11-12,21H,2-10H2,1H3/t11-,14+/m1/s1
• InChIKey: BXMDOMZRTTWVDQ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]butan-1-one
• Synonyms: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(4,4,4-trifluorobutanoyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8952683
• LogD (pH = 7.4): 0.8952685
• Log P: 0.89526856
• Molar Refractivity: 75.5943 cm^3
• Polarizability: 28.82648 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.69
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4