3-{1-azabicyclo[3.2.1]octan-5-yloxy}benzonitrile

• ChemBase ID: 577615
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: C12(Oc3cc(C#N)ccc3)CN(CC1)CCC2
• Canonical SMILES: N#Cc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C14H16N2O/c15-10-12-3-1-4-13(9-12)17-14-5-2-7-16(11-14)8-6-14/h1,3-4,9H,2,5-8,11H2
• InChIKey: BZGQSRKTXUFVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-azabicyclo[3.2.1]octan-5-yloxy}benzonitrile
• IUPAC Traditional name: 3-{1-azabicyclo[3.2.1]octan-5-yloxy}benzonitrile
• Synonyms: 3-(1-azabicyclo[3.2.1]oct-5-yloxy)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4360324
• LogD (pH = 7.4): -0.21484526
• Log P: 1.9680833
• Molar Refractivity: 66.2591 cm^3
• Polarizability: 25.795803 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -1.65
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2