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

• ChemBase ID: 404375
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(noc1CN1CCN(CC1)CCOc1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-2-6-17(7-3-1)26-15-14-24-10-12-25(13-11-24)16-19-22-20(23-27-19)18-8-4-5-9-21-18/h1-9H,10-16H2
• InChIKey: CCHCWRQNZXHVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0239298
• LogD (pH = 7.4): 2.5718935
• Log P: 2.826674
• Molar Refractivity: 114.0283 cm^3
• Polarizability: 40.315422 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.72
• LOG S: -1.15
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 7