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

• ChemBase ID: 205696
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H20N2O5/c1-10-13-3-2-12(21)8-15(13)25-18(24)14(10)9-16(22)20-6-4-11(5-7-20)17(19)23/h2-3,8,11,21H,4-7,9H2,1H3,(H2,19,23)
• InChIKey: CRUWPRYEMGFYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261606
• PubChem CID: 5576032

CALCULATED PROPERTIES

• Acid pKa: 7.7667975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20331499
• LogD (pH = 7.4): 0.05156594
• Log P: 0.20564383
• Molar Refractivity: 90.2547 cm^3
• Polarizability: 34.623756 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