ethyl 1-{3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidine-4-carboxylate

• ChemBase ID: 121568
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2ccccn2c(=O)c1C=O
• InChI: InChI=1S/C17H19N3O4/c1-2-24-17(23)12-6-9-19(10-7-12)15-13(11-21)16(22)20-8-4-3-5-14(20)18-15/h3-5,8,11-12H,2,6-7,9-10H2,1H3
• InChIKey: ITXXAIYRPLBBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}piperidine-4-carboxylate
• Synonyms: ethyl 1-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)piperidine-4-carboxylate

Database IDs

• PubChem SID: 162215921
• PubChem CID: 1524514

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8569063
• LogD (pH = 7.4): 0.85693437
• Log P: 0.8569347
• Molar Refractivity: 98.9829 cm^3
• Polarizability: 33.097637 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true