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

• ChemBase ID: 343024
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: n1c(noc1CN1CCN(c2c(ccc(c2)C)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C21H23ClN4O/c1-15-3-4-16(2)19(13-15)26-11-9-25(10-12-26)14-20-23-21(24-27-20)17-5-7-18(22)8-6-17/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: MJHKXEHBWDOCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5718265
• LogD (pH = 7.4): 5.5804257
• Log P: 5.634751
• Molar Refractivity: 121.3907 cm^3
• Polarizability: 41.847584 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.48
• LOG S: -4.7
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4