1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 205444
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-3-18-15-23(29)33-24-17(2)21(10-9-20(18)24)32-16-22(28)27-13-11-26(12-14-27,25(30)31)19-7-5-4-6-8-19/h4-10,15H,3,11-14,16H2,1-2H3,(H,30,31)
• InChIKey: UIVZQBXNCBZHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261354
• PubChem CID: 1773327

CALCULATED PROPERTIES

• Acid pKa: 3.9373868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1947138
• LogD (pH = 7.4): 0.5705198
• Log P: 3.7643948
• Molar Refractivity: 122.6141 cm^3
• Polarizability: 47.15719 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