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

• ChemBase ID: 206772
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C24H25NO5/c1-2-29-24(28)17-8-10-25(11-9-17)15-18-12-23(27)30-22-14-19(21(26)13-20(18)22)16-6-4-3-5-7-16/h3-7,12-14,17,26H,2,8-11,15H2,1H3
• InChIKey: GBAXSNZSWYGVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262682
• PubChem CID: 3412352

CALCULATED PROPERTIES

• Acid pKa: 9.078787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8181592
• LogD (pH = 7.4): 3.2422094
• Log P: 3.342632
• Molar Refractivity: 114.3488 cm^3
• Polarizability: 45.38437 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds