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

• ChemBase ID: 205100
• Molecular Formular: C30H27NO7
• Molecular Mass: 513.53788
• Monoisotopic Mass: 513.17875221
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C30H27NO7/c1-36-22-9-7-20(8-10-22)25-18-28(33)38-26-17-23(11-12-24(25)26)37-19-27(32)31-15-13-30(14-16-31,29(34)35)21-5-3-2-4-6-21/h2-12,17-18H,13-16,19H2,1H3,(H,34,35)
• InChIKey: QOPOWNAKFPWNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261010
• PubChem CID: 1771907

CALCULATED PROPERTIES

• Acid pKa: 3.919304
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1954432
• LogD (pH = 7.4): 0.5790263
• Log P: 3.7825375
• Molar Refractivity: 148.7058 cm^3
• Polarizability: 53.806705 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds