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

• ChemBase ID: 218870
• Molecular Formular: C19H21NO7
• Molecular Mass: 375.37254
• Monoisotopic Mass: 375.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C19H21NO7/c1-10-12-3-4-14(21)16(23)17(12)27-19(25)13(10)9-15(22)20-7-5-11(6-8-20)18(24)26-2/h3-4,11,21,23H,5-9H2,1-2H3
• InChIKey: XHBYVDBBIGEMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274780
• PubChem CID: 16408814

CALCULATED PROPERTIES

• Acid pKa: 7.976759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5034786
• LogD (pH = 7.4): 1.403625
• Log P: 1.5049152
• Molar Refractivity: 95.1825 cm^3
• Polarizability: 36.683376 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds