2-methoxy-3-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridine

• ChemBase ID: 740962
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: N12C(CN(Cc3c(nccc3)OC)CC1)CN(CC2)C
• Canonical SMILES: COc1ncccc1CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C15H24N4O/c1-17-6-8-19-9-7-18(12-14(19)11-17)10-13-4-3-5-16-15(13)20-2/h3-5,14H,6-12H2,1-2H3
• InChIKey: XXENLFJQOIASBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridine
• IUPAC Traditional name: 2-methoxy-3-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridine
• Synonyms: 2-[(2-methoxypyridin-3-yl)methyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.787672
• LogD (pH = 7.4): -0.6971357
• Log P: 0.88776267
• Molar Refractivity: 80.9909 cm^3
• Polarizability: 31.646313 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -1.78
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 3