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

• ChemBase ID: 198511
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c1(c(=O)c2c(c(CN3CC(CCC3)C)c(cc2)O)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C23H25NO4/c1-15-4-3-11-24(12-15)13-19-21(25)10-9-18-22(26)20(14-28-23(18)19)16-5-7-17(27-2)8-6-16/h5-10,14-15,25H,3-4,11-13H2,1-2H3
• InChIKey: KOPBLZZKBBVHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254421
• PubChem CID: 5903738

CALCULATED PROPERTIES

• Acid pKa: 4.9660926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5888803
• LogD (pH = 7.4): 2.6860602
• Log P: 2.6908188
• Molar Refractivity: 109.3406 cm^3
• Polarizability: 42.071938 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