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

• ChemBase ID: 199038
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCC(CC1)C)c(cc2)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2CN1CCC(CC1)C)O
• InChI: InChI=1S/C24H27NO4/c1-15-10-12-25(13-11-15)14-19-20(26)9-8-18-23(27)22(16(2)29-24(18)19)17-6-4-5-7-21(17)28-3/h4-9,15,26H,10-14H2,1-3H3
• InChIKey: SLKHHSMYTNQKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254948
• PubChem CID: 6147687

CALCULATED PROPERTIES

• Acid pKa: 4.974868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7147527
• LogD (pH = 7.4): 2.8076823
• Log P: 2.816111
• Molar Refractivity: 115.2367 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