1-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 205771
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-16-13-20(32-3)23-17(2)19(24(29)33-21(23)14-16)15-22(28)27-11-9-26(10-12-27,25(30)31)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3,(H,30,31)
• InChIKey: IQPXNVQVOQMUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261681
• PubChem CID: 1774836

CALCULATED PROPERTIES

• Acid pKa: 3.8938608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.750103
• LogD (pH = 7.4): 0.14496593
• Log P: 3.36172
• Molar Refractivity: 122.552 cm^3
• Polarizability: 47.157566 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