3-hydroxy-6-(hydroxymethyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-4H-pyran-4-one

• ChemBase ID: 224981
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCN(CC1)C/C=C/c1ccccc1)O
• InChI: InChI=1S/C20H24N2O4/c23-15-17-13-18(24)20(25)19(26-17)14-22-11-9-21(10-12-22)8-4-7-16-5-2-1-3-6-16/h1-7,13,23,25H,8-12,14-15H2/b7-4+
• InChIKey: SLHSDSLFSXYVMV-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-(hydroxymethyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-4H-pyran-4-one
• IUPAC Traditional name: 3-hydroxy-6-(hydroxymethyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)pyran-4-one

Database IDs

• PubChem SID: 164280891
• PubChem CID: 52905537

CALCULATED PROPERTIES

• Acid pKa: 9.274528
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18906282
• LogD (pH = 7.4): 1.4331948
• Log P: 1.5449356
• Molar Refractivity: 105.3366 cm^3
• Polarizability: 39.05867 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds