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

• ChemBase ID: 456453
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(onc1COc1ccccc1)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-2-8-17(9-3-1)25-15-19-22-20(26-23-19)14-24-12-5-4-10-18(24)16-7-6-11-21-13-16/h1-3,6-9,11,13,18H,4-5,10,12,14-15H2
• InChIKey: OJVPTQXPNVUXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.333701
• LogD (pH = 7.4): 3.2032065
• Log P: 3.2402396
• Molar Refractivity: 99.3982 cm^3
• Polarizability: 38.083004 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.47
• LOG S: -2.27
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6