3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 340341
• Molecular Formular: C20H26F6N2O
• Molecular Mass: 424.4236592
• Monoisotopic Mass: 424.19493278
• SMILES: C(c1cc(CNC(=O)CCC2CCN(CC2)CCCC(F)(F)F)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C20H26F6N2O/c21-19(22,23)9-2-10-28-11-7-15(8-12-28)5-6-18(29)27-14-16-3-1-4-17(13-16)20(24,25)26/h1,3-4,13,15H,2,5-12,14H2,(H,27,29)
• InChIKey: IRFJASZSEJMERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-[1-(4,4,4-trifluorobutyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2345103
• LogD (pH = 7.4): 2.8332937
• Log P: 4.429566
• Molar Refractivity: 99.5082 cm^3
• Polarizability: 36.718742 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.04
• LOG S: -6.02
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8