1-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase ID: 204175
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H22N2O5/c1-2-12-9-18(23)26-16-10-14(3-4-15(12)16)25-11-17(22)21-7-5-13(6-8-21)19(20)24/h3-4,9-10,13H,2,5-8,11H2,1H3,(H2,20,24)
• InChIKey: SFNXOCWFIWUYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260085
• PubChem CID: 1768027

CALCULATED PROPERTIES

• Acid pKa: 15.670351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75421214
• LogD (pH = 7.4): 0.7542125
• Log P: 0.7542125
• Molar Refractivity: 94.7991 cm^3
• Polarizability: 36.52471 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds