5-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenoxy}-1-azabicyclo[3.2.1]octane

• ChemBase ID: 824192
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: C12(Oc3ccc(/C=C/c4ncccc4)cc3)CN(CC1)CCC2
• Canonical SMILES: c1ccc(nc1)/C=C/c1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H22N2O/c1-2-13-21-18(4-1)8-5-17-6-9-19(10-7-17)23-20-11-3-14-22(16-20)15-12-20/h1-2,4-10,13H,3,11-12,14-16H2/b8-5+
• InChIKey: OSWUNJBRKQQUHS-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenoxy}-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenoxy}-1-azabicyclo[3.2.1]octane
• Synonyms: 5-{4-[(E)-2-pyridin-2-ylvinyl]phenoxy}-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1562629
• Log P: 3.4678168
• Molar Refractivity: 93.3883 cm^3
• Polarizability: 36.287586 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.017867139

供应商提供(Chembridge)

• Log P: 3.76
• LOG S: -3.64
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0