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

• ChemBase ID: 181097
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H23NO6/c1-16-13-22(27)31-20-14-18(7-8-19(16)20)30-15-21(26)25-11-9-24(10-12-25,23(28)29)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,28,29)
• InChIKey: MJBZORKOZMBVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237007
• PubChem CID: 1745223

CALCULATED PROPERTIES

• Acid pKa: 3.9240994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2239294
• LogD (pH = 7.4): -0.39456922
• Log P: 2.8064046
• Molar Refractivity: 112.9719 cm^3
• Polarizability: 43.55783 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