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

• ChemBase ID: 217806
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H21NO6/c1-11-14-5-4-13(21)9-16(14)26-19(25)15(11)6-7-17(22)20-8-2-3-12(10-20)18(23)24/h4-5,9,12,21H,2-3,6-8,10H2,1H3,(H,23,24)
• InChIKey: AASNJZKAXNNCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273716
• PubChem CID: 16407801

CALCULATED PROPERTIES

• Acid pKa: 3.9293025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.033307955
• LogD (pH = 7.4): -1.7365166
• Log P: 1.6130626
• Molar Refractivity: 92.8795 cm^3
• Polarizability: 35.786118 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds