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

• ChemBase ID: 199745
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(=O)c2c(c(CN3CCC(CC3)C)c(cc2)O)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2CN1CCC(CC1)C)O
• InChI: InChI=1S/C24H27NO5/c1-15-8-10-25(11-9-15)13-18-20(26)6-5-17-23(27)19(14-30-24(17)18)16-4-7-21(28-2)22(12-16)29-3/h4-7,12,14-15,26H,8-11,13H2,1-3H3
• InChIKey: VKGRHQCPYQZSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255655
• PubChem CID: 5933914

CALCULATED PROPERTIES

• Acid pKa: 4.9748654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3531864
• LogD (pH = 7.4): 2.448481
• Log P: 2.4554949
• Molar Refractivity: 115.8808 cm^3
• Polarizability: 44.59191 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