4,4,4-trifluoro-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase ID: 791633
• Molecular Formular: C14H20F3N3O
• Molecular Mass: 303.3233096
• Monoisotopic Mass: 303.15584694
• SMILES: N1(C(=O)CCC(F)(F)F)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCC(F)(F)F
• InChI: InChI=1S/C14H20F3N3O/c15-14(16,17)7-5-13(21)20-10-2-1-4-12(20)6-11-19-9-3-8-18-19/h3,8-9,12H,1-2,4-7,10-11H2
• InChIKey: RFUSSVNEHIYRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}butan-1-one
• Synonyms: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-(4,4,4-trifluorobutanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9518673
• LogD (pH = 7.4): 1.952002
• Log P: 1.9520037
• Molar Refractivity: 83.9405 cm^3
• Polarizability: 27.212723 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.11
• LOG S: -3.21
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6