4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydroxy-2H-chromen-2-one

• ChemBase ID: 206115
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12c(c(cc(=O)o2)CN2CCN(Cc3ccccc3)CC2)ccc(c1O)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccccc2)c2c(o1)c(O)c(cc2)O
• InChI: InChI=1S/C21H22N2O4/c24-18-7-6-17-16(12-19(25)27-21(17)20(18)26)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12,24,26H,8-11,13-14H2
• InChIKey: ZQONSSLYCOVARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydroxychromen-2-one

Database IDs

• PubChem SID: 164262025
• PubChem CID: 5582251

CALCULATED PROPERTIES

• Acid pKa: 7.742715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54369265
• LogD (pH = 7.4): 2.2157362
• Log P: 2.4417524
• Molar Refractivity: 103.9566 cm^3
• Polarizability: 39.873154 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds