5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole

• ChemBase ID: 710558
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C13H19N3O2/c1-10-12(14-9-18-10)13(17)16-7-6-15-5-3-2-4-11(15)8-16/h9,11H,2-8H2,1H3
• InChIKey: DMVGLVNZRKDGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• IUPAC Traditional name: 5-methyl-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• Synonyms: 2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1915284
• LogD (pH = 7.4): 0.32457444
• Log P: 0.55579406
• Molar Refractivity: 68.2792 cm^3
• Polarizability: 25.748766 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.1
• LOG S: -2.24
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 1