1-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 218637
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C20H23NO7/c1-11-14(9-17(22)21-6-4-5-12(10-21)19(23)24)20(25)28-16-8-13(26-2)7-15(27-3)18(11)16/h7-8,12H,4-6,9-10H2,1-3H3,(H,23,24)
• InChIKey: CCXXUEUUELNCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164274547
• PubChem CID: 16408590

CALCULATED PROPERTIES

• Acid pKa: 3.7798836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5649152
• LogD (pH = 7.4): -2.114791
• Log P: 1.1567167
• Molar Refractivity: 99.224 cm^3
• Polarizability: 38.40429 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds