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

• ChemBase ID: 417102
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(oc(nn1)CC)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: CCc1nnc(o1)NC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C15H18N6O/c1-2-13-19-20-15(22-13)18-12-5-8-21(9-6-12)14-11(10-16)4-3-7-17-14/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,18,20)
• InChIKey: UYYHXRAQACIAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.422234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0851889
• LogD (pH = 7.4): 1.0860709
• Log P: 1.0861219
• Molar Refractivity: 85.5461 cm^3
• Polarizability: 30.366524 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -3.22
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4