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

• ChemBase ID: 344720
• Molecular Formular: C20H27F3N2O2S
• Molecular Mass: 416.5007896
• Monoisotopic Mass: 416.17453377
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)CCSC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2S/c1-28-12-9-19(27)25-10-7-15(8-11-25)5-6-18(26)24-14-16-3-2-4-17(13-16)20(21,22)23/h2-4,13,15H,5-12,14H2,1H3,(H,24,26)
• InChIKey: NCZLJVYJKIDIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2005427
• LogD (pH = 7.4): 3.200543
• Log P: 3.200543
• Molar Refractivity: 106.2037 cm^3
• Polarizability: 40.065445 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -5.74
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7