5-hydroxy-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-7-methyl-2H-chromen-2-one

• ChemBase ID: 211301
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc(=O)oc2c1c(O)cc(c2)C
• InChI: InChI=1S/C17H22N2O4/c1-12-8-14(21)17-13(10-16(22)23-15(17)9-12)11-19-4-2-18(3-5-19)6-7-20/h8-10,20-21H,2-7,11H2,1H3
• InChIKey: CTELUQSZGKSJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 5-hydroxy-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-7-methylchromen-2-one

Database IDs

• PubChem SID: 164267211
• PubChem CID: 6217122

CALCULATED PROPERTIES

• Acid pKa: 7.446489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4880501
• LogD (pH = 7.4): 0.069448166
• Log P: 0.12375413
• Molar Refractivity: 88.6966 cm^3
• Polarizability: 33.911285 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