1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 207631
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1)cc(c2)C
• InChI: InChI=1S/C26H27NO6/c1-3-18-15-23(29)33-21-14-17(2)13-20(24(18)21)32-16-22(28)27-11-9-26(10-12-27,25(30)31)19-7-5-4-6-8-19/h4-8,13-15H,3,9-12,16H2,1-2H3,(H,30,31)
• InChIKey: HDVJNJXOXALKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164263541
• PubChem CID: 1780418

CALCULATED PROPERTIES

• Acid pKa: 3.9230218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1808817
• LogD (pH = 7.4): 0.56284964
• Log P: 3.7643948
• Molar Refractivity: 122.6141 cm^3
• Polarizability: 47.15725 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