1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 421625
• Molecular Formular: C15H18F3NO3
• Molecular Mass: 317.3035296
• Monoisotopic Mass: 317.1238781
• SMILES: N1(C(=O)Cc2ccc(C(F)(F)F)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-14(22)6-7-19(9-12(14)20)13(21)8-10-2-4-11(5-3-10)15(16,17)18/h2-5,12,20,22H,6-9H2,1H3/t12-,14+/m0/s1
• InChIKey: DRXYXHSDGNEPJI-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: (3S*,4R*)-4-methyl-1-{[4-(trifluoromethyl)phenyl]acetyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0375936
• LogD (pH = 7.4): 1.0375934
• Log P: 1.0375937
• Molar Refractivity: 74.4145 cm^3
• Polarizability: 27.979156 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.64
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3