3-(4-{imidazo[1,2-a]pyridine-3-carbonyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane

• ChemBase ID: 604651
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H25N5O/c25-19(16-13-20-18-3-1-2-6-24(16)18)23-11-9-22(10-12-23)17-14-21-7-4-15(17)5-8-21/h1-3,6,13,15,17H,4-5,7-12,14H2
• InChIKey: NQLRCHPLIKGNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{imidazo[1,2-a]pyridine-3-carbonyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-(4-{imidazo[1,2-a]pyridine-3-carbonyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• Synonyms: 3-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5399556
• LogD (pH = 7.4): -1.7292029
• Log P: 0.20031156
• Molar Refractivity: 98.7061 cm^3
• Polarizability: 37.249516 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -3.23
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 2