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

• ChemBase ID: 586802
• Molecular Formular: C26H22N2O5
• Molecular Mass: 442.46328
• Monoisotopic Mass: 442.15287181
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cc(=O)c2c(o1)cccc2)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H22N2O5/c29-21-16-24(33-23-8-2-1-7-20(21)23)26(31)28-12-10-17(11-13-28)25(30)27-19-6-3-5-18(15-19)22-9-4-14-32-22/h1-9,14-17H,10-13H2,(H,27,30)
• InChIKey: ISAQWPYDWWXCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.29
• LOG S: -6.28
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 124.3953 cm^3
• Polarizability: 47.584522 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.612185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.152401
• LogD (pH = 7.4): 3.152401
• Log P: 3.1524012