ethyl 4-[(6-hydroxy-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 204757
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C17H20N2O5/c1-2-23-17(22)19-7-5-18(6-8-19)11-12-9-16(21)24-15-4-3-13(20)10-14(12)15/h3-4,9-10,20H,2,5-8,11H2,1H3
• InChIKey: MOKPDGXLCVQPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(6-hydroxy-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(6-hydroxy-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164260667
• PubChem CID: 1770272

CALCULATED PROPERTIES

• Acid pKa: 9.358636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88021475
• LogD (pH = 7.4): 1.2450482
• Log P: 1.2572773
• Molar Refractivity: 88.0065 cm^3
• Polarizability: 33.77812 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds