1-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 200085
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-16-19-9-10-21(32-3)17(2)23(19)33-24(29)20(16)15-22(28)27-13-11-26(12-14-27,25(30)31)18-7-5-4-6-8-18/h4-10H,11-15H2,1-3H3,(H,30,31)
• InChIKey: WPRLOPKDAKZFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164255995
• PubChem CID: 1804965

CALCULATED PROPERTIES

• Acid pKa: 3.9241931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7793314
• LogD (pH = 7.4): 0.16079399
• Log P: 3.36172
• Molar Refractivity: 122.552 cm^3
• Polarizability: 47.15749 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