7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 210466
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(CN3CCC(CC3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H23NO5/c1-15-8-10-26(11-9-15)14-20-21(27)7-6-17-18(13-23(28)31-24(17)20)19-12-16-4-2-3-5-22(16)30-25(19)29/h2-7,12-13,15,27H,8-11,14H2,1H3
• InChIKey: QWWWGBXHGILUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164266376
• PubChem CID: 6216848

CALCULATED PROPERTIES

• Acid pKa: 6.44064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3760082
• LogD (pH = 7.4): 2.290108
• Log P: 2.3132322
• Molar Refractivity: 117.9463 cm^3
• Polarizability: 44.94785 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds