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

• ChemBase ID: 545135
• Molecular Formular: C24H27FN2O3
• Molecular Mass: 410.4811832
• Monoisotopic Mass: 410.20057095
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCOCC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN2O3/c25-21-5-1-3-19(15-21)17-6-8-22(9-7-17)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: NLEQXRDBRUTWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918217
• 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: 44.657898 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: -5.38
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4