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

• ChemBase ID: 406357
• Molecular Formular: C15H19F3N2O2
• Molecular Mass: 316.3187696
• Monoisotopic Mass: 316.13986252
• SMILES: N1(C(=O)CCC(F)(F)F)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)6-5-14(21)20-8-2-4-13(10-20)22-11-12-3-1-7-19-9-12/h1,3,7,9,13H,2,4-6,8,10-11H2
• InChIKey: CICMIPATSCHZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• Synonyms: 3-({[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6175711
• LogD (pH = 7.4): 1.6768942
• Log P: 1.6777196
• Molar Refractivity: 74.9809 cm^3
• Polarizability: 28.35049 Å^3
• Polar Surface Area: 42.43 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: 1.58
• LOG S: -1.56
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6