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

• ChemBase ID: 189624
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c12c(CN3CCN(CC3)C)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C16H20N2O3/c1-11-9-15(20)21-16-12(11)3-4-14(19)13(16)10-18-7-5-17(2)6-8-18/h3-4,9,19H,5-8,10H2,1-2H3
• InChIKey: AYKAGMRLXLGKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245534
• PubChem CID: 5397856

CALCULATED PROPERTIES

• Acid pKa: 6.7532253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7846183
• LogD (pH = 7.4): 0.3454693
• Log P: 0.31913
• Molar Refractivity: 82.4043 cm^3
• Polarizability: 31.511457 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