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

• ChemBase ID: 451593
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(nc(on1)CNC1CCN(c2c(C#N)cccn2)CC1)c1occc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H18N6O2/c19-11-13-3-1-7-20-18(13)24-8-5-14(6-9-24)21-12-16-22-17(23-26-16)15-4-2-10-25-15/h1-4,7,10,14,21H,5-6,8-9,12H2
• InChIKey: NTVKWLNCTXMNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16792548
• LogD (pH = 7.4): 1.8081053
• Log P: 2.1716316
• Molar Refractivity: 106.8789 cm^3
• Polarizability: 36.13652 Å^3
• Polar Surface Area: 104.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.21
• LOG S: -2.04
• Polar Surface Area: 104.01 Å^2
• Rotatable Bonds: 5