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

• ChemBase ID: 207573
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccccc2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C21H22N2O3/c1-15-11-20-18(13-19(15)24)16(12-21(25)26-20)14-22-7-9-23(10-8-22)17-5-3-2-4-6-17/h2-6,11-13,24H,7-10,14H2,1H3
• InChIKey: VCVSTPBBGRKATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263483
• PubChem CID: 1780133

CALCULATED PROPERTIES

• Acid pKa: 9.711919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0246859
• LogD (pH = 7.4): 3.3320997
• Log P: 3.4588253
• Molar Refractivity: 102.9028 cm^3
• Polarizability: 38.805874 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