3-methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}but-2-enamide

• ChemBase ID: 644309
• Molecular Formular: C15H25F3N2O
• Molecular Mass: 306.3670096
• Monoisotopic Mass: 306.19189809
• SMILES: C(CCN1CC(CCNC(=O)C=C(C)C)CCC1)(F)(F)F
• Canonical SMILES: CC(=CC(=O)NCCC1CCCN(C1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H25F3N2O/c1-12(2)10-14(21)19-7-5-13-4-3-8-20(11-13)9-6-15(16,17)18/h10,13H,3-9,11H2,1-2H3,(H,19,21)
• InChIKey: HFXQQNBKOMFXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}but-2-enamide
• IUPAC Traditional name: 3-methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}but-2-enamide
• Synonyms: 3-methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.591853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4651847
• LogD (pH = 7.4): 1.306134
• Log P: 2.4959471
• Molar Refractivity: 78.7378 cm^3
• Polarizability: 29.341124 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -3.83
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6