3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 200888
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCCCC1)c(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C24H27NO5/c1-15-22(16-7-10-20(28-2)21(13-16)29-3)23(27)17-8-9-19(26)18(24(17)30-15)14-25-11-5-4-6-12-25/h7-10,13,26H,4-6,11-12,14H2,1-3H3
• InChIKey: BFNVJYADLRVKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164256798
• PubChem CID: 5917172

CALCULATED PROPERTIES

• Acid pKa: 5.304939
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1897485
• LogD (pH = 7.4): 2.3415833
• Log P: 2.3702097
• Molar Refractivity: 117.1513 cm^3
• Polarizability: 44.59145 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds