7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 189810
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c(CN3C(C)CCCC3)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-7-5-6-12-23(15)14-19-20(24)11-10-17-18(13-21(25)26-22(17)19)16-8-3-2-4-9-16/h2-4,8-11,13,15,24H,5-7,12,14H2,1H3
• InChIKey: JGAUFMZMPSQKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164245720
• PubChem CID: 5710155

CALCULATED PROPERTIES

• Acid pKa: 6.5417128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7258902
• LogD (pH = 7.4): 2.7142653
• Log P: 2.7460015
• Molar Refractivity: 112.1857 cm^3
• Polarizability: 39.577682 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds