N-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]methanesulfonamide

• ChemBase ID: 789644
• Molecular Formular: C17H23F3N2O3S
• Molecular Mass: 392.4363296
• Monoisotopic Mass: 392.13814827
• SMILES: S(=O)(=O)(NCC(=O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CNS(=O)(=O)C
• InChI: InChI=1S/C17H23F3N2O3S/c1-26(24,25)21-11-16(23)22-9-3-5-14(12-22)8-7-13-4-2-6-15(10-13)17(18,19)20/h2,4,6,10,14,21H,3,5,7-9,11-12H2,1H3
• InChIKey: NYVKFKZCCHGCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]methanesulfonamide
• IUPAC Traditional name: N-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]methanesulfonamide
• Synonyms: N-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethyl]methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9229351
• LogD (pH = 7.4): 1.921917
• Log P: 1.9229481
• Molar Refractivity: 92.5481 cm^3
• Polarizability: 35.643818 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.4
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6