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

• ChemBase ID: 193784
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c1(c(=O)c2c(c(CN3CC(CCC3)C)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C23H25NO4/c1-15-6-5-11-24(12-15)13-18-20(25)10-9-17-22(26)19(14-28-23(17)18)16-7-3-4-8-21(16)27-2/h3-4,7-10,14-15,25H,5-6,11-13H2,1-2H3
• InChIKey: BJQXCHURLJCSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249694
• PubChem CID: 5915306

CALCULATED PROPERTIES

• Acid pKa: 4.9608545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5903518
• LogD (pH = 7.4): 2.6863625
• Log P: 2.691161
• Molar Refractivity: 109.3406 cm^3
• Polarizability: 42.0743 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds