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

• ChemBase ID: 206421
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccccc2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C22H24N2O3/c1-16-11-21-19(13-20(16)25)18(12-22(26)27-21)15-24-9-7-23(8-10-24)14-17-5-3-2-4-6-17/h2-6,11-13,25H,7-10,14-15H2,1H3
• InChIKey: CUWNBCSQEXBKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262331
• PubChem CID: 1775488

CALCULATED PROPERTIES

• Acid pKa: 9.723356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6860924
• LogD (pH = 7.4): 2.457934
• Log P: 3.1566706
• Molar Refractivity: 107.0169 cm^3
• Polarizability: 41.03569 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds