5-(5-chloro-2-methylphenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase ID: 471455
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: c1(OC23CN(CC2)CCC3)cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)OC12CCCN(C2)CC1)C
• InChI: InChI=1S/C14H18ClNO/c1-11-3-4-12(15)9-13(11)17-14-5-2-7-16(10-14)8-6-14/h3-4,9H,2,5-8,10H2,1H3
• InChIKey: PMOZRPVUBIQHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-2-methylphenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-(5-chloro-2-methylphenoxy)-1-azabicyclo[3.2.1]octane
• Synonyms: 5-(5-chloro-2-methylphenoxy)-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.16894355
• LogD (pH = 7.4): 1.0728405
• Log P: 3.229453
• Molar Refractivity: 70.3835 cm^3
• Polarizability: 27.588995 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.76
• LOG S: -3.24
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2