7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 200293
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN1CCCCC1)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C23H25NO4/c1-15-21(16-6-8-17(27-2)9-7-16)22(26)18-10-11-20(25)19(23(18)28-15)14-24-12-4-3-5-13-24/h6-11,25H,3-5,12-14H2,1-2H3
• InChIKey: WBDTUABZFUZSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164256203
• PubChem CID: 6051319

CALCULATED PROPERTIES

• Log P: 2.5278728
• Molar Refractivity: 110.6881 cm^3
• Polarizability: 42.071472 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 5.3053236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3472683
• LogD (pH = 7.4): 2.499254

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds