1-(oxane-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 584040
• Molecular Formular: C19H22F3NO3
• Molecular Mass: 369.3780896
• Monoisotopic Mass: 369.15517823
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C19H22F3NO3/c20-19(21,22)16-5-1-3-14(11-16)17(24)15-4-2-8-23(12-15)18(25)13-6-9-26-10-7-13/h1,3,5,11,13,15H,2,4,6-10,12H2
• InChIKey: IAGPPNWRMQKGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258781
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6991746
• LogD (pH = 7.4): 2.6991751
• Log P: 2.6991751
• Molar Refractivity: 91.0287 cm^3
• Polarizability: 34.048904 Å^3
• Polar Surface Area: 46.61 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: 1.97
• LOG S: -3.52
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3