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

• ChemBase ID: 315398
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: N1CCN(CC1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-15(5-3-1)6-8-17-22-19(25-23-17)16-7-9-18(21-14-16)24-12-10-20-11-13-24/h1-5,7,9,14,20H,6,8,10-13H2
• InChIKey: COCUZUVVNWKCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59075534
• LogD (pH = 7.4): 2.2315786
• Log P: 3.597734
• Molar Refractivity: 109.0636 cm^3
• Polarizability: 37.24236 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -3.07
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5