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

• ChemBase ID: 221631
• Molecular Formular: C23H21NO7
• Molecular Mass: 423.41534
• Monoisotopic Mass: 423.13180202
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N1CCC(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H21NO7/c25-17-10-16(30-13-21(27)24-8-6-15(7-9-24)23(28)29)11-20-22(17)18(26)12-19(31-20)14-4-2-1-3-5-14/h1-5,10-12,15,25H,6-9,13H2,(H,28,29)
• InChIKey: FAZUZUMGVSABPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277541
• PubChem CID: 29147856

CALCULATED PROPERTIES

• Acid pKa: 3.7720802
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6181087
• LogD (pH = 7.4): -0.9568694
• Log P: 2.347652
• Molar Refractivity: 111.4974 cm^3
• Polarizability: 42.341038 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds