[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(3-methylpyridin-4-yl)methyl]amine

• ChemBase ID: 483631
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C12(Oc3ccc(cc3)CNCc3c(cncc3)C)CN(CC1)CCC2
• Canonical SMILES: Cc1cnccc1CNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C21H27N3O/c1-17-13-22-10-7-19(17)15-23-14-18-3-5-20(6-4-18)25-21-8-2-11-24(16-21)12-9-21/h3-7,10,13,23H,2,8-9,11-12,14-16H2,1H3
• InChIKey: GOZJXEXKSAHURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(3-methylpyridin-4-yl)methyl]amine
• IUPAC Traditional name: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl][(3-methylpyridin-4-yl)methyl]amine
• Synonyms: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-[(3-methylpyridin-4-yl)methyl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -1.62
• Polar Surface Area: 37.39 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6741254
• LogD (pH = 7.4): -0.9726392
• Log P: 2.690558
• Molar Refractivity: 101.2824 cm^3
• Polarizability: 39.653038 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6