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

• ChemBase ID: 506394
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)CCC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-2-5-21(26)25-13-4-7-18(15-25)22(27)24-20-8-3-6-17(14-20)16-9-11-19(23)12-10-16/h3,6,8-12,14,18H,2,4-5,7,13,15H2,1H3,(H,24,27)
• InChIKey: FLTKBPWHRAYZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0154157
• LogD (pH = 7.4): 4.0154157
• Log P: 4.0154157
• Molar Refractivity: 105.345 cm^3
• Polarizability: 41.01007 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.13
• LOG S: -5.53
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3