5-methoxy-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-4H-pyran-4-one

• ChemBase ID: 226158
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-25-19-15-26-18(14-17(19)23)20(24)22-12-10-21(11-13-22)9-5-8-16-6-3-2-4-7-16/h2-8,14-15H,9-13H2,1H3/b8-5+
• InChIKey: AEWRAGAAEWQODR-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyran-4-one

Database IDs

• PubChem SID: 164282068
• PubChem CID: 71692128

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4668895
• LogD (pH = 7.4): 1.8972406
• Log P: 1.906727
• Molar Refractivity: 102.5563 cm^3
• Polarizability: 38.196175 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds