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

• ChemBase ID: 722062
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-17-10-12-24(13-11-17)19-9-7-16(14-21-19)20-22-18(23-26-20)8-6-15-4-2-1-3-5-15/h1-5,7,9,14,17,25H,6,8,10-13H2
• InChIKey: CNCHYHLQNKBFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4354336
• LogD (pH = 7.4): 3.518524
• Log P: 3.5196986
• Molar Refractivity: 112.0325 cm^3
• Polarizability: 38.17575 Å^3
• Polar Surface Area: 75.28 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: 2.28
• LOG S: -5.66
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5