ethyl 1-[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate

• ChemBase ID: 205601
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C19H23NO5/c1-3-24-19(23)13-4-6-20(7-5-13)11-14-9-18(22)25-17-8-12(2)16(21)10-15(14)17/h8-10,13,21H,3-7,11H2,1-2H3
• InChIKey: RELBBFFEKDIJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxylate

Database IDs

• PubChem SID: 164261511
• PubChem CID: 1773764

CALCULATED PROPERTIES

• Acid pKa: 9.712235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72516966
• LogD (pH = 7.4): 2.1293786
• Log P: 2.2963984
• Molar Refractivity: 94.2538 cm^3
• Polarizability: 36.22281 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds