4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 557434
• Molecular Formular: C19H20F3NO2
• Molecular Mass: 351.3628096
• Monoisotopic Mass: 351.14461355
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H20F3NO2/c20-19(21,22)9-7-18(25)23-10-8-16(17(24)12-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,24H,7-10,12H2/t16-,17+/m0/s1
• InChIKey: MHVLPOGDEDMIJU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]butan-1-one
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-(4,4,4-trifluorobutanoyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0160458
• LogD (pH = 7.4): 3.0160458
• Log P: 3.016046
• Molar Refractivity: 88.7908 cm^3
• Polarizability: 34.63255 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.72
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3