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

• ChemBase ID: 200094
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)OC)ccc1O)CN1C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C23H25NO4/c1-15-5-3-4-12-24(15)13-19-21(25)11-10-18-22(26)20(14-28-23(18)19)16-6-8-17(27-2)9-7-16/h6-11,14-15,25H,3-5,12-13H2,1-2H3
• InChIKey: PYJVKFYMNGEDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256004
• PubChem CID: 5778780

CALCULATED PROPERTIES

• Acid pKa: 4.9535775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6441832
• LogD (pH = 7.4): 2.7367642
• Log P: 2.7427125
• Molar Refractivity: 109.2878 cm^3
• Polarizability: 42.071938 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds