ethyl 1-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylate

• ChemBase ID: 218218
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C20H23NO7/c1-3-27-19(25)12-5-4-8-21(10-12)16(23)9-14-11(2)13-6-7-15(22)17(24)18(13)28-20(14)26/h6-7,12,22,24H,3-5,8-10H2,1-2H3
• InChIKey: SBAZQCVGXACFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-3-carboxylate

Database IDs

• PubChem SID: 164274128
• PubChem CID: 16408195

CALCULATED PROPERTIES

• Acid pKa: 7.976759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.016194
• LogD (pH = 7.4): 1.9163405
• Log P: 2.0176306
• Molar Refractivity: 99.7771 cm^3
• Polarizability: 38.51114 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds