4-phenyl-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 204843
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H27NO6/c1-16-17(2)24(29)33-23-18(3)21(10-9-20(16)23)32-15-22(28)27-13-11-26(12-14-27,25(30)31)19-7-5-4-6-8-19/h4-10H,11-15H2,1-3H3,(H,30,31)
• InChIKey: DUGCQBOAAOTXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260753
• PubChem CID: 1770572

CALCULATED PROPERTIES

• Acid pKa: 3.9369433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.145269
• LogD (pH = 7.4): 0.5212631
• Log P: 3.7153766
• Molar Refractivity: 122.3702 cm^3
• Polarizability: 47.157066 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