N-[4-(furan-2-yl)phenyl]-1-[(4-oxo-4H-chromen-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 468866
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1coc2c(c1=O)cccc2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H24N2O4/c29-25-20(17-32-24-7-2-1-6-22(24)25)16-28-13-3-5-19(15-28)26(30)27-21-11-9-18(10-12-21)23-8-4-14-31-23/h1-2,4,6-12,14,17,19H,3,5,13,15-16H2,(H,27,30)
• InChIKey: SRETUABWEJBTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-[(4-oxo-4H-chromen-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-[(4-oxochromen-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[(4-oxo-4H-chromen-3-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9560935
• LogD (pH = 7.4): 3.5561006
• Log P: 3.8637984
• Molar Refractivity: 123.179 cm^3
• Polarizability: 47.909115 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -5.13
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 5