1-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 220675
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C21H25NO7/c1-12-14-6-8-16(27-2)19(28-3)18(14)29-21(26)15(12)7-9-17(23)22-10-4-5-13(11-22)20(24)25/h6,8,13H,4-5,7,9-11H2,1-3H3,(H,24,25)
• InChIKey: UDNBOGAVOJUEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164276585
• PubChem CID: 42648640

CALCULATED PROPERTIES

• Acid pKa: 3.9201183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.014904268
• LogD (pH = 7.4): -1.6018338
• Log P: 1.6012853
• Molar Refractivity: 103.825 cm^3
• Polarizability: 40.234787 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds