1-ethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

• ChemBase ID: 840033
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(noc1CN1CCN(CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H20N4O/c1-2-18-8-10-19(11-9-18)12-14-16-15(17-20-14)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
• InChIKey: RZORBVKDIJYNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC Traditional name: 1-ethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• Synonyms: 1-ethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15168652
• LogD (pH = 7.4): 1.8867242
• Log P: 2.4244688
• Molar Refractivity: 90.7536 cm^3
• Polarizability: 30.931122 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -2.25
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4