ethyl 1-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylate

• ChemBase ID: 217853
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N1CCC(C(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H25NO7/c1-2-31-25(30)17-8-10-26(11-9-17)23(29)15-32-18-12-19(27)24-20(28)14-21(33-22(24)13-18)16-6-4-3-5-7-16/h3-7,12-14,17,27H,2,8-11,15H2,1H3
• InChIKey: BJDAWSZEWBWZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetyl}piperidine-4-carboxylate

Database IDs

• PubChem SID: 164273763
• PubChem CID: 16407844

CALCULATED PROPERTIES

• Acid pKa: 8.548712
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8499691
• LogD (pH = 7.4): 2.8208115
• Log P: 2.850354
• Molar Refractivity: 121.0151 cm^3
• Polarizability: 46.25306 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds