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

• ChemBase ID: 439006
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: n1c(noc1CN1CCN(Cc2cc(F)ccc2)CC1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20FN5O/c20-16-5-3-4-15(12-16)13-24-8-10-25(11-9-24)14-18-22-19(23-26-18)17-6-1-2-7-21-17/h1-7,12H,8-11,13-14H2
• InChIKey: UEQSIZQCSNKMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6290469
• LogD (pH = 7.4): 2.9664087
• Log P: 3.1008422
• Molar Refractivity: 108.3051 cm^3
• Polarizability: 37.448795 Å^3
• Polar Surface Area: 58.29 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: 2.57
• LOG S: -1.39
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5