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

• ChemBase ID: 204499
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C21H20N2O5/c22-20(25)13-7-9-23(10-8-13)19(24)12-27-14-5-6-16-15-3-1-2-4-17(15)21(26)28-18(16)11-14/h1-6,11,13H,7-10,12H2,(H2,22,25)
• InChIKey: JQLPMTBMSSQHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260409
• PubChem CID: 1768893

CALCULATED PROPERTIES

• Acid pKa: 15.663111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1522167
• LogD (pH = 7.4): 1.152217
• Log P: 1.152217
• Molar Refractivity: 101.3066 cm^3
• Polarizability: 40.20772 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