1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 204932
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc2)C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H21NO6/c1-11-12(2)19(24)26-16-9-14(3-4-15(11)16)25-10-17(21)20-7-5-13(6-8-20)18(22)23/h3-4,9,13H,5-8,10H2,1-2H3,(H,22,23)
• InChIKey: OWEDAMDWUSCDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260842
• PubChem CID: 1771402

CALCULATED PROPERTIES

• Acid pKa: 3.8313718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15976484
• LogD (pH = 7.4): -1.7355571
• Log P: 1.5121369
• Molar Refractivity: 92.733 cm^3
• Polarizability: 35.854248 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds