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

• ChemBase ID: 204605
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-2-3-14-10-19(23)27-17-11-15(4-5-16(14)17)26-12-18(22)21-8-6-13(7-9-21)20(24)25/h4-5,10-11,13H,2-3,6-9,12H2,1H3,(H,24,25)
• InChIKey: TYHGQFPLLSDENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260515
• PubChem CID: 1769176

CALCULATED PROPERTIES

• Acid pKa: 3.8318958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.334328
• LogD (pH = 7.4): -1.2417201
• Log P: 2.0057237
• Molar Refractivity: 97.5779 cm^3
• Polarizability: 37.68508 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds