3-{4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase ID: 787869
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCN(C3CN4CCC3CC4)CC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)C1CN2CCC1CC2)N1CCCC1
• InChI: InChI=1S/C21H31N5O/c27-21(26-7-1-2-8-26)18-3-6-22-20(15-18)25-13-11-24(12-14-25)19-16-23-9-4-17(19)5-10-23/h3,6,15,17,19H,1-2,4-5,7-14,16H2
• InChIKey: MLCDDMLIKJCOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-{4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• Synonyms: 3-{4-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-1-piperazinyl}quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7282362
• LogD (pH = 7.4): -0.5960706
• Log P: 1.3846333
• Molar Refractivity: 109.0764 cm^3
• Polarizability: 41.163303 Å^3
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.01
• LOG S: -3.2
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 3