1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 206804
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C20H23NO6/c1-3-13-10-18(23)27-16-9-12(2)8-15(19(13)16)26-11-17(22)21-6-4-14(5-7-21)20(24)25/h8-10,14H,3-7,11H2,1-2H3,(H,24,25)
• InChIKey: HEBSLKYYHMZVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262714
• PubChem CID: 1777247

CALCULATED PROPERTIES

• Acid pKa: 3.8311188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40243065
• LogD (pH = 7.4): -1.1732382
• Log P: 2.0745764
• Molar Refractivity: 98.0181 cm^3
• Polarizability: 37.61314 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