5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 193576
• Molecular Formular: C28H34N2O5
• Molecular Mass: 478.57996
• Monoisotopic Mass: 478.2467722
• SMILES: c12c(c(c(c(c2O)CN2CCCCC2)O)CN2CCCCC2)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2CN1CCCCC1)O)CN1CCCCC1
• InChI: InChI=1S/C28H34N2O5/c1-34-20-10-8-19(9-11-20)23-18-35-28-22(17-30-14-6-3-7-15-30)25(31)21(26(32)24(28)27(23)33)16-29-12-4-2-5-13-29/h8-11,18,31-32H,2-7,12-17H2,1H3
• InChIKey: ZVMDLRLVCHVZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164249486
• PubChem CID: 1427493

CALCULATED PROPERTIES

• Acid pKa: 4.035901
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2636437
• LogD (pH = 7.4): 2.7578938
• Log P: 2.8174465
• Molar Refractivity: 137.5346 cm^3
• Polarizability: 52.680782 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds