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

• ChemBase ID: 570334
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c(noc1C1CN(CCc2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-2-6-16(7-3-1)10-13-24-12-5-9-18(15-24)20-22-19(23-25-20)17-8-4-11-21-14-17/h1-4,6-8,11,14,18H,5,9-10,12-13,15H2
• InChIKey: CPROQOGLMXKKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18157266
• LogD (pH = 7.4): 1.526939
• Log P: 3.6934776
• Molar Refractivity: 109.3089 cm^3
• Polarizability: 37.95608 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -2.79
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5