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

• ChemBase ID: 204336
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H24N2O5/c1-2-3-14-10-19(24)27-17-11-15(4-5-16(14)17)26-12-18(23)22-8-6-13(7-9-22)20(21)25/h4-5,10-11,13H,2-3,6-9,12H2,1H3,(H2,21,25)
• InChIKey: WFWJVGVEGTZWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260246
• PubChem CID: 1768451

CALCULATED PROPERTIES

• Acid pKa: 15.670302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1987808
• LogD (pH = 7.4): 1.1987811
• Log P: 1.1987811
• Molar Refractivity: 99.4001 cm^3
• Polarizability: 38.358166 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds