4,4,4-trifluoro-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one

• ChemBase ID: 836111
• Molecular Formular: C16H20F3NO3
• Molecular Mass: 331.3301096
• Monoisotopic Mass: 331.13952817
• SMILES: N1(C(=O)CCC(F)(F)F)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3NO3/c1-22-13-4-2-3-5-14(13)23-12-7-10-20(11-8-12)15(21)6-9-16(17,18)19/h2-5,12H,6-11H2,1H3
• InChIKey: JPGVYNNFPMZOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one
• Synonyms: 4-(2-methoxyphenoxy)-1-(4,4,4-trifluorobutanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2468696
• LogD (pH = 7.4): 2.2468698
• Log P: 2.2468698
• Molar Refractivity: 78.7179 cm^3
• Polarizability: 29.911095 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -4.11
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6