1-[1-(4-{imidazo[1,2-b]pyridazin-3-yl}phenyl)ethyl]piperidine

• ChemBase ID: 317360
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: n12c(cnc1cccn2)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnc2n1nccc2)N1CCCCC1
• InChI: InChI=1S/C19H22N4/c1-15(22-12-3-2-4-13-22)16-7-9-17(10-8-16)18-14-20-19-6-5-11-21-23(18)19/h5-11,14-15H,2-4,12-13H2,1H3
• InChIKey: AEOYWYICVREAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-{imidazo[1,2-b]pyridazin-3-yl}phenyl)ethyl]piperidine
• IUPAC Traditional name: 1-[1-(4-{imidazo[1,2-b]pyridazin-3-yl}phenyl)ethyl]piperidine
• Synonyms: 3-[4-(1-piperidin-1-ylethyl)phenyl]imidazo[1,2-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0043264814
• LogD (pH = 7.4): 1.1506752
• Log P: 3.4285371
• Molar Refractivity: 103.8908 cm^3
• Polarizability: 37.08352 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -2.85
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3