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

• ChemBase ID: 204578
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: N1(C(=O)COc2cc3oc(=O)ccc3cc2)CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C17H18N2O5/c18-17(22)12-5-7-19(8-6-12)15(20)10-23-13-3-1-11-2-4-16(21)24-14(11)9-13/h1-4,9,12H,5-8,10H2,(H2,18,22)
• InChIKey: WUJIVYPXVXGIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260488
• PubChem CID: 1769093

CALCULATED PROPERTIES

• Acid pKa: 15.673268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.010248847
• LogD (pH = 7.4): 0.010249204
• Log P: 0.010249207
• Molar Refractivity: 85.9161 cm^3
• Polarizability: 32.862465 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds