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

• ChemBase ID: 207280
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c12c(c(cc(=O)o1)CN1CCN(CC1)c1ccccc1)ccc(c2C)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C21H22N2O3/c1-15-19(24)8-7-18-16(13-20(25)26-21(15)18)14-22-9-11-23(12-10-22)17-5-3-2-4-6-17/h2-8,13,24H,9-12,14H2,1H3
• InChIKey: FEVRQHLCYZNKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263190
• PubChem CID: 5576983

CALCULATED PROPERTIES

• Acid pKa: 8.230866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8985124
• LogD (pH = 7.4): 3.2278144
• Log P: 3.193463
• Molar Refractivity: 102.9028 cm^3
• Polarizability: 38.807266 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds