2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]pyrazine

• ChemBase ID: 865466
• Molecular Formular: C18H19FN6O
• Molecular Mass: 354.3814632
• Monoisotopic Mass: 354.16043748
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H19FN6O/c19-15-3-1-2-14(10-15)11-16-22-18(26-23-16)13-24-6-8-25(9-7-24)17-12-20-4-5-21-17/h1-5,10,12H,6-9,11,13H2
• InChIKey: PBMIHHUPPRTILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]pyrazine
• IUPAC Traditional name: 2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]pyrazine
• Synonyms: 2-(4-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0159588
• LogD (pH = 7.4): 2.3335285
• Log P: 2.339538
• Molar Refractivity: 96.6548 cm^3
• Polarizability: 35.44374 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -2.57
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5