1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 206629
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-3-13-10-18(23)27-19-12(2)16(5-4-15(13)19)26-11-17(22)21-8-6-14(7-9-21)20(24)25/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,24,25)
• InChIKey: MEWZCHGHCUWIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262539
• PubChem CID: 1776176

CALCULATED PROPERTIES

• Acid pKa: 3.8504977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42113614
• LogD (pH = 7.4): -1.1638855
• Log P: 2.0745764
• Molar Refractivity: 98.0181 cm^3
• Polarizability: 37.61308 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