1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 364928
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(noc1CN1C(CCn2nccc2)CCCC1)c1occc1
• Canonical SMILES: C1CCC(N(C1)Cc1onc(n1)c1ccco1)CCn1cccn1
• InChI: InChI=1S/C17H21N5O2/c1-2-9-21(14(5-1)7-11-22-10-4-8-18-22)13-16-19-17(20-24-16)15-6-3-12-23-15/h3-4,6,8,10,12,14H,1-2,5,7,9,11,13H2
• InChIKey: BELJWYZAYVRYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13500497
• LogD (pH = 7.4): 1.8598696
• Log P: 2.3694718
• Molar Refractivity: 112.0158 cm^3
• Polarizability: 34.464348 Å^3
• Polar Surface Area: 73.12 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: 2.52
• LOG S: -2.73
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 6