4-methyl-7-{[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 184716
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N1CCC(CC1)C)C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C19H23NO4/c1-12-6-8-20(9-7-12)19(22)14(3)23-15-4-5-16-13(2)10-18(21)24-17(16)11-15/h4-5,10-12,14H,6-9H2,1-3H3
• InChIKey: ACYZUSXNAUBAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-{[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-{[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164240626
• PubChem CID: 3766169

CALCULATED PROPERTIES

• Acid pKa: 17.29252
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7496252
• LogD (pH = 7.4): 2.7496252
• Log P: 2.7496252
• Molar Refractivity: 91.1785 cm^3
• Polarizability: 35.274487 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds