N-[3-(4-fluorophenyl)phenyl]-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 446899
• Molecular Formular: C23H23FN4O3
• Molecular Mass: 422.4521232
• Monoisotopic Mass: 422.17541884
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O3/c24-18-8-6-15(7-9-18)16-3-1-5-19(13-16)25-22(30)17-4-2-12-28(14-17)23(31)20-10-11-21(29)27-26-20/h1,3,5-9,13,17H,2,4,10-12,14H2,(H,25,30)(H,27,29)
• InChIKey: BOZKDKRZPPQXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)phenyl]-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)phenyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(4'-fluoro-3-biphenylyl)-1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.630951
• LogD (pH = 7.4): 2.6309292
• Log P: 2.6309514
• Molar Refractivity: 114.6357 cm^3
• Polarizability: 44.07621 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -6.54
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4