3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one

• ChemBase ID: 193596
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c1(c(=O)c2c(c(CN3C(C)CCCC3)c(cc2)O)oc1C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C25H29NO5/c1-15-7-5-6-12-26(15)14-19-20(27)10-9-18-24(28)23(16(2)31-25(18)19)17-8-11-21(29-3)22(13-17)30-4/h8-11,13,15,27H,5-7,12,14H2,1-4H3
• InChIKey: IINMZGISHVSUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one

Database IDs

• PubChem SID: 164249506
• PubChem CID: 5307737

CALCULATED PROPERTIES

• Acid pKa: 4.9588895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.689083
• LogD (pH = 7.4): 2.7803533
• Log P: 2.78775
• Molar Refractivity: 121.5701 cm^3
• Polarizability: 46.43234 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