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

• ChemBase ID: 765876
• Molecular Formular: C24H27FN2O3
• Molecular Mass: 410.4811832
• Monoisotopic Mass: 410.20057095
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCOCC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H27FN2O3/c25-21-8-6-17(7-9-21)19-3-1-5-22(15-19)26-23(28)20-4-2-12-27(16-20)24(29)18-10-13-30-14-11-18/h1,3,5-9,15,18,20H,2,4,10-14,16H2,(H,26,28)
• InChIKey: JNOMCVPDKIMMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(4'-fluoro-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2913163
• LogD (pH = 7.4): 3.2913167
• Log P: 3.291317
• Molar Refractivity: 114.8678 cm^3
• Polarizability: 44.656548 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -5.29
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4