2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 121575
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-6-5-11-25-20(16)23-21(19(15-26)22(25)27)24-12-9-18(10-13-24)14-17-7-3-2-4-8-17/h2-8,11,15,18H,9-10,12-14H2,1H3
• InChIKey: HYMYUGHIQVOBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• PubChem SID: 162215928
• PubChem CID: 1945373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3923924
• LogD (pH = 7.4): 3.39243
• Log P: 3.3924305
• Molar Refractivity: 116.827 cm^3
• Polarizability: 39.950626 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true