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

• ChemBase ID: 205022
• Molecular Formular: C24H23NO7
• Molecular Mass: 437.44192
• Monoisotopic Mass: 437.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C24H23NO7/c1-30-17-4-2-15(3-5-17)20-13-23(27)32-21-12-18(6-7-19(20)21)31-14-22(26)25-10-8-16(9-11-25)24(28)29/h2-7,12-13,16H,8-11,14H2,1H3,(H,28,29)
• InChIKey: RGOKWQQYRRJNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260932
• PubChem CID: 1771669

CALCULATED PROPERTIES

• Acid pKa: 3.8261054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4157331
• LogD (pH = 7.4): -1.1574799
• Log P: 2.092719
• Molar Refractivity: 124.1098 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