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

• ChemBase ID: 583387
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: N1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-5-16(6-3-1)7-4-8-18-23-20(26-24-18)17-9-10-19(22-15-17)25-13-11-21-12-14-25/h1-3,5-6,9-10,15,21H,4,7-8,11-14H2
• InChIKey: DCBXEMHJSLXRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0109923
• LogD (pH = 7.4): 2.6518142
• Log P: 4.017973
• Molar Refractivity: 113.6646 cm^3
• Polarizability: 39.08615 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.28
• LOG S: -3.54
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6