1-(4-benzoylpiperidin-1-yl)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propan-1-one

• ChemBase ID: 96611
• Molecular Formular: C28H26F3NO4
• Molecular Mass: 497.5055496
• Monoisotopic Mass: 497.18139298
• SMILES: N1(C(=O)C(Oc2ccc(cc2)Oc2ccc(cc2)C(F)(F)F)C)CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)C(=O)c1ccccc1)Oc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H26F3NO4/c1-19(27(34)32-17-15-21(16-18-32)26(33)20-5-3-2-4-6-20)35-23-11-13-25(14-12-23)36-24-9-7-22(8-10-24)28(29,30)31/h2-14,19,21H,15-18H2,1H3
• InChIKey: BKHLFOUXKCGIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzoylpiperidin-1-yl)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propan-1-one
• IUPAC Traditional name: 1-(4-benzoylpiperidin-1-yl)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propan-1-one
• Synonyms: 1-(4-benzoylpiperidino)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propan-1-one

Database IDs

• MDL Number: MFCD01571233
• PubChem SID: 162083260
• PubChem CID: 2781798

CALCULATED PROPERTIES

• Acid pKa: 16.273779
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.708217
• LogD (pH = 7.4): 5.708217
• Log P: 5.708217
• Molar Refractivity: 129.1288 cm^3
• Polarizability: 49.019978 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false