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

• ChemBase ID: 205713
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)CC1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-2-12-9-18(22)26-16-10-14(3-4-15(12)16)25-11-17(21)20-7-5-13(6-8-20)19(23)24/h3-4,9-10,13H,2,5-8,11H2,1H3,(H,23,24)
• InChIKey: YAROIDGLTJEGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261623
• PubChem CID: 1774627

CALCULATED PROPERTIES

• Acid pKa: 3.8319519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11018666
• LogD (pH = 7.4): -1.686262
• Log P: 1.5611551
• Molar Refractivity: 92.9769 cm^3
• Polarizability: 35.854362 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds