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

• ChemBase ID: 195863
• Molecular Formular: C29H36N2O6
• Molecular Mass: 508.60594
• Monoisotopic Mass: 508.25733688
• SMILES: c12c(c(c(c(c2O)CN2CCCCC2)O)CN2CCCCC2)occ(c1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1coc2c(c1=O)c(O)c(c(c2CN1CCCCC1)O)CN1CCCCC1
• InChI: InChI=1S/C29H36N2O6/c1-35-23-10-9-19(15-24(23)36-2)22-18-37-29-21(17-31-13-7-4-8-14-31)26(32)20(27(33)25(29)28(22)34)16-30-11-5-3-6-12-30/h9-10,15,18,32-33H,3-8,11-14,16-17H2,1-2H3
• InChIKey: XPNOMIDEYVNXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251773
• PubChem CID: 1522838

CALCULATED PROPERTIES

• Acid pKa: 4.0355067
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1060888
• LogD (pH = 7.4): 2.600157
• Log P: 2.6596084
• Molar Refractivity: 143.9978 cm^3
• Polarizability: 55.20452 Å^3
• Polar Surface Area: 91.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds