N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-amine

• ChemBase ID: 716165
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1c(onc1CNC1CNCCC1)c1occc1
• Canonical SMILES: C1CCC(CN1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C12H16N4O2/c1-3-9(7-13-5-1)14-8-11-15-12(18-16-11)10-4-2-6-17-10/h2,4,6,9,13-14H,1,3,5,7-8H2
• InChIKey: IGCQWEKEFGCERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-amine
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.390639
• LogD (pH = 7.4): -1.1539072
• Log P: 0.92367864
• Molar Refractivity: 76.8609 cm^3
• Polarizability: 25.986797 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.49
• LOG S: -0.42
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 4