1-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetyl)piperidine-3-carboxylic acid

• ChemBase ID: 218932
• Molecular Formular: C24H23NO7
• Molecular Mass: 437.44192
• Monoisotopic Mass: 437.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1CC(C(=O)O)CCC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C24H23NO7/c1-30-17-6-4-15(5-7-17)20-12-23(27)32-21-11-18(8-9-19(20)21)31-14-22(26)25-10-2-3-16(13-25)24(28)29/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,28,29)
• InChIKey: KKQGWZHHYYYISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164274842
• PubChem CID: 16408871

CALCULATED PROPERTIES

• Acid pKa: 3.7835765
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5305671
• LogD (pH = 7.4): -1.0212213
• Log P: 2.2486267
• Molar Refractivity: 123.9558 cm^3
• Polarizability: 44.254765 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds