7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 196393
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c(c(c(c(c2)CN2CCCCC2)O)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(CN1CCCCC1)c(c2C)O
• InChI: InChI=1S/C23H25NO4/c1-15-22(26)17(14-24-10-4-3-5-11-24)12-20-19(13-21(25)28-23(15)20)16-6-8-18(27-2)9-7-16/h6-9,12-13,26H,3-5,10-11,14H2,1-2H3
• InChIKey: BLANFVODHDUYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(piperidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164252303
• PubChem CID: 5581218

CALCULATED PROPERTIES

• Acid pKa: 6.996484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3024583
• LogD (pH = 7.4): 2.5835536
• Log P: 2.6773446
• Molar Refractivity: 119.2713 cm^3
• Polarizability: 42.01126 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