4-phenyl-1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 205799
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)(C(=O)O)c2ccccc2)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H27NO6/c1-16-13-20(23-17(2)18(3)24(29)33-21(23)14-16)32-15-22(28)27-11-9-26(10-12-27,25(30)31)19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3,(H,30,31)
• InChIKey: PSTGDEARZKXXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261709
• PubChem CID: 1774938

CALCULATED PROPERTIES

• Acid pKa: 3.9225862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.131444
• LogD (pH = 7.4): 0.5136007
• Log P: 3.7153766
• Molar Refractivity: 122.3702 cm^3
• Polarizability: 47.15713 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