4,4,4-trifluoro-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]butan-1-one

• ChemBase ID: 482125
• Molecular Formular: C22H22F3NO3
• Molecular Mass: 405.4101896
• Monoisotopic Mass: 405.15517823
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C22H22F3NO3/c23-22(24,25)13-12-20(27)26-14-4-5-17(15-26)21(28)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15H2
• InChIKey: MQNYITBPSACLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]butan-1-one
• Synonyms: (4-phenoxyphenyl)[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502459
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.235874
• LogD (pH = 7.4): 4.235874
• Log P: 4.235874
• Molar Refractivity: 102.5563 cm^3
• Polarizability: 38.808826 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -5.0
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6