1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-propylpiperazine

• ChemBase ID: 467528
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1c(onc1CC(C)C)c1cnc(N2CCN(CC2)CCC)cc1
• Canonical SMILES: CCCN1CCN(CC1)c1ccc(cn1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C18H27N5O/c1-4-7-22-8-10-23(11-9-22)17-6-5-15(13-19-17)18-20-16(21-24-18)12-14(2)3/h5-6,13-14H,4,7-12H2,1-3H3
• InChIKey: BCLMLQLTBIGGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-propylpiperazine
• IUPAC Traditional name: 1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-propylpiperazine
• Synonyms: 1-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-propylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5719817
• LogD (pH = 7.4): 3.3433855
• Log P: 3.9994662
• Molar Refractivity: 108.0845 cm^3
• Polarizability: 36.931236 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -3.65
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3