1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetyl)piperidine-4-carboxamide

• ChemBase ID: 205692
• Molecular Formular: C25H26N2O6
• Molecular Mass: 450.48374
• Monoisotopic Mass: 450.17908656
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C25H26N2O6/c1-15-21(32-14-22(28)27-11-9-17(10-12-27)25(26)30)8-7-19-20(13-23(29)33-24(15)19)16-3-5-18(31-2)6-4-16/h3-8,13,17H,9-12,14H2,1-2H3,(H2,26,30)
• InChIKey: JFVRMTDJKMZQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164261602
• PubChem CID: 1774574

CALCULATED PROPERTIES

• Acid pKa: 15.681542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7991976
• LogD (pH = 7.4): 1.7991979
• Log P: 1.7991979
• Molar Refractivity: 130.9732 cm^3
• Polarizability: 46.693504 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds