2-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzonitrile

• ChemBase ID: 491009
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C15H18N4O/c16-9-12-3-1-2-4-13(12)10-18-7-8-19-6-5-17-15(20)14(19)11-18/h1-4,14H,5-8,10-11H2,(H,17,20)
• InChIKey: BMFPKUKTCYSMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzonitrile
• Synonyms: 2-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8659498
• LogD (pH = 7.4): 0.4323326
• Log P: 0.5530065
• Molar Refractivity: 76.9522 cm^3
• Polarizability: 29.690449 Å^3
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.62
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 2