4-(benzyloxy)-1-[4-(pyrazin-2-yl)piperazin-1-yl]butan-1-one

• ChemBase ID: 673775
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CCCOCc2ccccc2)CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CCCOCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-19(7-4-14-25-16-17-5-2-1-3-6-17)23-12-10-22(11-13-23)18-15-20-8-9-21-18/h1-3,5-6,8-9,15H,4,7,10-14,16H2
• InChIKey: HGGVZHPDFHOLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-[4-(pyrazin-2-yl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(benzyloxy)-1-[4-(pyrazin-2-yl)piperazin-1-yl]butan-1-one
• Synonyms: 2-{4-[4-(benzyloxy)butanoyl]piperazin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.390334
• LogD (pH = 7.4): 1.3904405
• Log P: 1.3904418
• Molar Refractivity: 97.328 cm^3
• Polarizability: 37.012417 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -3.13
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7