5-(3-phenoxyphenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase ID: 764602
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C12(Oc3cc(Oc4ccccc4)ccc3)CN(CC1)CCC2
• Canonical SMILES: c1ccc(cc1)Oc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C19H21NO2/c1-2-6-16(7-3-1)21-17-8-4-9-18(14-17)22-19-10-5-12-20(15-19)13-11-19/h1-4,6-9,14H,5,10-13,15H2
• InChIKey: IXGWZPUJDJIRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenoxyphenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-(3-phenoxyphenoxy)-1-azabicyclo[3.2.1]octane
• Synonyms: 5-(3-phenoxyphenoxy)-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20245042
• LogD (pH = 7.4): 1.4017409
• Log P: 3.6122744
• Molar Refractivity: 86.7783 cm^3
• Polarizability: 34.310383 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -3.57
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4