1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase ID: 207534
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N1CCC(C(=O)N)CC1)cc2)C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H22N2O5/c1-11-12(2)19(24)26-16-9-14(3-4-15(11)16)25-10-17(22)21-7-5-13(6-8-21)18(20)23/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,23)
• InChIKey: WEUXSLKVLVJEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

Database IDs

• PubChem SID: 164263444
• PubChem CID: 1780029

CALCULATED PROPERTIES

• Acid pKa: 15.66984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70519394
• LogD (pH = 7.4): 0.7051943
• Log P: 0.7051943
• Molar Refractivity: 94.5552 cm^3
• Polarizability: 36.524593 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