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

• ChemBase ID: 628216
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O/c1-16-6-2-5-9-19(16)26-12-10-25(11-13-26)15-21-23-20(24-27-21)14-17-7-3-4-8-18(17)22/h2-9H,10-15H2,1H3
• InChIKey: UPRZCRMGJNTWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-methylphenyl)piperazine
• Synonyms: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.450605
• LogD (pH = 7.4): 5.07931
• Log P: 5.0977216
• Molar Refractivity: 110.2847 cm^3
• Polarizability: 41.158142 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.72
• LOG S: -4.35
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5