3-(5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 679771
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(noc1C1CN(C/C(=C/c2occc2)/C)CCC1)c1cnccc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-15(11-18-7-4-10-25-18)13-24-9-3-6-17(14-24)20-22-19(23-26-20)16-5-2-8-21-12-16/h2,4-5,7-8,10-12,17H,3,6,9,13-14H2,1H3/b15-11+
• InChIKey: IUOHJNDECVVDIG-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 3-(5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 3-(5-{1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6974356
• LogD (pH = 7.4): 2.4948626
• Log P: 3.4169016
• Molar Refractivity: 111.5454 cm^3
• Polarizability: 38.405994 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.7
• LOG S: -3.06
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5