1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 205984
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C19H22N2O5/c1-10-7-14(22)17-11(2)13(19(25)26-15(17)8-10)9-16(23)21-5-3-12(4-6-21)18(20)24/h7-8,12,22H,3-6,9H2,1-2H3,(H2,20,24)
• InChIKey: RMBIRPUQTOIBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164261894
• PubChem CID: 5582156

CALCULATED PROPERTIES

• Acid pKa: 7.661299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71609867
• LogD (pH = 7.4): 0.5308497
• Log P: 0.71906525
• Molar Refractivity: 95.2959 cm^3
• Polarizability: 36.383446 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds