1-(oxan-4-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 640192
• Molecular Formular: C18H22F3NO2
• Molecular Mass: 341.3679896
• Monoisotopic Mass: 341.16026361
• SMILES: C(c1cc(C(=O)C2CN(C3CCOCC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H22F3NO2/c19-18(20,21)15-5-1-3-13(11-15)17(23)14-4-2-8-22(12-14)16-6-9-24-10-7-16/h1,3,5,11,14,16H,2,4,6-10,12H2
• InChIKey: SXWLYCQZIVFLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(oxan-4-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: [1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.359745
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11742963
• LogD (pH = 7.4): 1.5320288
• Log P: 3.0124612
• Molar Refractivity: 86.4823 cm^3
• Polarizability: 32.44127 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -3.21
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3