1-(pyridin-2-yl)-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazine

• ChemBase ID: 570515
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(c2ncccc2)CCN(Cc2ccc(OCc3ncccc3)cc2)CC1
• Canonical SMILES: c1ccc(nc1)COc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-3-11-23-20(5-1)18-27-21-9-7-19(8-10-21)17-25-13-15-26(16-14-25)22-6-2-4-12-24-22/h1-12H,13-18H2
• InChIKey: PTSUXGAPIGLIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-(pyridin-2-yl)-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazine
• Synonyms: 1-pyridin-2-yl-4-[4-(pyridin-2-ylmethoxy)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3617867
• LogD (pH = 7.4): 3.136706
• Log P: 3.4602687
• Molar Refractivity: 107.7026 cm^3
• Polarizability: 41.39207 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -1.7
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6