7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 199411
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C22H23NO4/c1-26-16-7-5-15(6-8-16)19-14-27-22-17(21(19)25)9-10-20(24)18(22)13-23-11-3-2-4-12-23/h5-10,14,24H,2-4,11-13H2,1H3
• InChIKey: SSVOWZLFSMINRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164255321
• PubChem CID: 6052176

CALCULATED PROPERTIES

• Acid pKa: 5.3140545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.138602
• LogD (pH = 7.4): 2.2999651
• Log P: 2.3250222
• Molar Refractivity: 104.869 cm^3
• Polarizability: 40.229744 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