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

• ChemBase ID: 696134
• Molecular Formular: C16H20F3NO2
• Molecular Mass: 315.3307096
• Monoisotopic Mass: 315.14461355
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c1-11-10-20(8-7-15(11,2)22)14(21)9-12-5-3-4-6-13(12)16(17,18)19/h3-6,11,22H,7-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: QAGNGLYUAPGTJN-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2072117
• LogD (pH = 7.4): 2.207212
• Log P: 2.207212
• Molar Refractivity: 77.7338 cm^3
• Polarizability: 29.093597 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.53
• LOG S: -3.66
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3