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

• ChemBase ID: 576739
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(noc1c1cnc(N2CCN(CC2)CC)cc1)c1c(C)cccc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H23N5O/c1-3-24-10-12-25(13-11-24)18-9-8-16(14-21-18)20-22-19(23-26-20)17-7-5-4-6-15(17)2/h4-9,14H,3,10-13H2,1-2H3
• InChIKey: MIWSWPQMBVDCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.33678
• LogD (pH = 7.4): 4.0342255
• Log P: 4.472264
• Molar Refractivity: 125.6119 cm^3
• Polarizability: 39.858215 Å^3
• Polar Surface Area: 58.29 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: 3.0
• LOG S: -3.89
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3