5-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase ID: 780452
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(N2CCN(Cc3ccc(OC45CN(CC4)CCC5)cc3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C22H29N5O/c1-7-22(8-12-26(11-1)18-22)28-20-5-3-19(4-6-20)17-25-13-15-27(16-14-25)21-23-9-2-10-24-21/h2-6,9-10H,1,7-8,11-18H2
• InChIKey: NBEBZKRABUDMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• Synonyms: 5-{4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.5203154
• LogD (pH = 7.4): 0.040836934
• Log P: 2.5468993
• Molar Refractivity: 112.2391 cm^3
• Polarizability: 42.913696 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -3.32
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5