1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 748741
• Molecular Formular: C24H24FN3O3
• Molecular Mass: 421.4640632
• Monoisotopic Mass: 421.18016986
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C24H24FN3O3/c1-15-22(16(2)31-27-15)24(30)28-12-4-6-19(14-28)23(29)26-21-7-3-5-18(13-21)17-8-10-20(25)11-9-17/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,26,29)
• InChIKey: FRKSQBNRFDUTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.419953
• LogD (pH = 7.4): 3.4199622
• Log P: 3.4199624
• Molar Refractivity: 117.9708 cm^3
• Polarizability: 44.387787 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -6.62
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4