N-[3-(4-fluorophenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxamide

• ChemBase ID: 375089
• Molecular Formular: C22H25FN2O2S
• Molecular Mass: 400.5095032
• Monoisotopic Mass: 400.16207727
• SMILES: N1(C(=O)CCSC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2S/c1-28-13-11-21(26)25-12-3-5-18(15-25)22(27)24-20-6-2-4-17(14-20)16-7-9-19(23)10-8-16/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,24,27)
• InChIKey: KFDGDXYPAWBLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxamide
• Synonyms: N-(4'-fluoro-3-biphenylyl)-1-[3-(methylthio)propanoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9284542
• LogD (pH = 7.4): 3.9284542
• Log P: 3.9284544
• Molar Refractivity: 113.1983 cm^3
• Polarizability: 44.06961 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.37
• LOG S: -6.09
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5