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

• ChemBase ID: 201941
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(=O)c2c(c(CN3CC(CCC3)C)c(cc2)O)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C24H27NO5/c1-15-5-4-10-25(12-15)13-18-20(26)8-7-17-23(27)19(14-30-24(17)18)16-6-9-21(28-2)22(11-16)29-3/h6-9,11,14-15,26H,4-5,10,12-13H2,1-3H3
• InChIKey: UANRRQZZKNTIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257851
• PubChem CID: 5908459

CALCULATED PROPERTIES

• Acid pKa: 4.965707
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4313176
• LogD (pH = 7.4): 2.5284111
• Log P: 2.5331728
• Molar Refractivity: 115.8038 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