1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 835974
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(nc(on1)CC)N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O2/c1-2-20-25-22(26-29-20)27-12-4-6-17(14-27)21(28)24-19-7-3-5-16(13-19)15-8-10-18(23)11-9-15/h3,5,7-11,13,17H,2,4,6,12,14H2,1H3,(H,24,28)
• InChIKey: HXFSIJOVQWHXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(4'-fluorobiphenyl-3-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.714948
• LogD (pH = 7.4): 4.714949
• Log P: 4.714949
• Molar Refractivity: 111.9741 cm^3
• Polarizability: 41.880215 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.59
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5