1-(4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 454053
• Molecular Formular: C15H17ClN4O2
• Molecular Mass: 320.77408
• Monoisotopic Mass: 320.10400348
• SMILES: n1c(noc1CN1CCN(C(=O)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H17ClN4O2/c1-11(21)20-7-5-19(6-8-20)10-14-17-15(18-22-14)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3
• InChIKey: CMMLFWFZCBWKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -0.81

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6656526
• LogD (pH = 7.4): 1.9468756
• Log P: 1.9519496
• Molar Refractivity: 95.081 cm^3
• Polarizability: 32.509563 Å^3
• Polar Surface Area: 62.47 Å^2