5-hydroxy-4,7-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 210436
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c12c(c(c(cc2oc(=O)cc1C)C)CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1c(C)cc2c(c1O)c(C)cc(=O)o2
• InChI: InChI=1S/C17H22N2O3/c1-11-8-14-16(12(2)9-15(20)22-14)17(21)13(11)10-19-6-4-18(3)5-7-19/h8-9,21H,4-7,10H2,1-3H3
• InChIKey: WGUZLTHKEOYMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4,7-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 5-hydroxy-4,7-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164266346
• PubChem CID: 5579854

CALCULATED PROPERTIES

• Acid pKa: 6.632723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30056626
• LogD (pH = 7.4): 0.74963045
• Log P: 0.753506
• Molar Refractivity: 87.4455 cm^3
• Polarizability: 33.277615 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds