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

• ChemBase ID: 699317
• Molecular Formular: C18H19FN4O
• Molecular Mass: 326.3680632
• Monoisotopic Mass: 326.15428947
• SMILES: c12c(CN3CCN(Cc4cc(F)ccc4)CC3)cccc1non2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H19FN4O/c19-16-5-1-3-14(11-16)12-22-7-9-23(10-8-22)13-15-4-2-6-17-18(15)21-24-20-17/h1-6,11H,7-10,12-13H2
• InChIKey: IFFWNHGVCPGLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62186617
• LogD (pH = 7.4): 2.369702
• Log P: 2.9789598
• Molar Refractivity: 91.5566 cm^3
• Polarizability: 35.581024 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -2.26
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4