1-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase ID: 205576
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1)cccc3
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C22H22N2O5/c1-13-18(28-12-19(25)24-10-8-14(9-11-24)21(23)26)7-6-16-15-4-2-3-5-17(15)22(27)29-20(13)16/h2-7,14H,8-12H2,1H3,(H2,23,26)
• InChIKey: NXXSJFHAQRBSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164261486
• PubChem CID: 1773716

CALCULATED PROPERTIES

• Acid pKa: 15.679458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6656381
• LogD (pH = 7.4): 1.6656384
• Log P: 1.6656384
• Molar Refractivity: 106.3478 cm^3
• Polarizability: 41.972263 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