3-chloro-6-[4-(oxan-4-yl)piperazin-1-yl]pyridazine

• ChemBase ID: 734063
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC1)C1CCOCC1
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C13H19ClN4O/c14-12-1-2-13(16-15-12)18-7-5-17(6-8-18)11-3-9-19-10-4-11/h1-2,11H,3-10H2
• InChIKey: CVBCHUXWTGIVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[4-(oxan-4-yl)piperazin-1-yl]pyridazine
• IUPAC Traditional name: 3-chloro-6-[4-(oxan-4-yl)piperazin-1-yl]pyridazine
• Synonyms: 3-chloro-6-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4740299
• LogD (pH = 7.4): 0.2991287
• Log P: 1.1108323
• Molar Refractivity: 78.8982 cm^3
• Polarizability: 28.985676 Å^3
• Polar Surface Area: 41.49 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: -0.37
• LOG S: 0.06
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2