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

• ChemBase ID: 193813
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CC(CCC1)C)c(cc2)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C24H27NO4/c1-15-7-6-12-25(13-15)14-19-20(26)11-10-18-23(27)22(16(2)29-24(18)19)17-8-4-5-9-21(17)28-3/h4-5,8-11,15,26H,6-7,12-14H2,1-3H3
• InChIKey: ZSTKORZWCOWYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249723
• PubChem CID: 5893611

CALCULATED PROPERTIES

• Acid pKa: 4.9660745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7926557
• LogD (pH = 7.4): 2.887885
• Log P: 2.8938146
• Molar Refractivity: 115.1597 cm^3
• Polarizability: 43.916397 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds