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

• ChemBase ID: 199843
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCC(CC1)C)c(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCC(CC1)C)O
• InChI: InChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-24(28)23(16(2)31-25(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3
• InChIKey: GVDOWTXYHZFDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255753
• PubChem CID: 5890118

CALCULATED PROPERTIES

• Acid pKa: 4.9797306
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5557191
• LogD (pH = 7.4): 2.6497688
• Log P: 2.6581552
• Molar Refractivity: 121.6999 cm^3
• Polarizability: 46.432343 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