N-[3-(methylsulfanyl)propyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 522988
• Molecular Formular: C18H23F3N2O2S
• Molecular Mass: 388.4476296
• Monoisotopic Mass: 388.14323365
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCSC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2S/c1-26-9-3-8-22-17(25)14-6-7-16(24)23(12-14)11-13-4-2-5-15(10-13)18(19,20)21/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H,22,25)
• InChIKey: UNERNKHJYKSGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: N-[3-(methylthio)propyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.200122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4945786
• LogD (pH = 7.4): 2.4945788
• Log P: 2.4945788
• Molar Refractivity: 96.984 cm^3
• Polarizability: 36.421043 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -4.92
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6