4-{3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2,2-dimethylpropyl}morpholine

• ChemBase ID: 321307
• Molecular Formular: C17H28ClN5O
• Molecular Mass: 353.89012
• Monoisotopic Mass: 353.19823822
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C17H28ClN5O/c1-17(2,14-22-9-11-24-12-10-22)13-21-5-7-23(8-6-21)16-4-3-15(18)19-20-16/h3-4H,5-14H2,1-2H3
• InChIKey: WFYJOCYDPXQDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2,2-dimethylpropyl}morpholine
• IUPAC Traditional name: 4-{3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2,2-dimethylpropyl}morpholine
• Synonyms: 4-{3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2,2-dimethylpropyl}morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -1.67

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2416376
• LogD (pH = 7.4): 1.0741081
• Log P: 1.9814252
• Molar Refractivity: 101.141 cm^3
• Polarizability: 37.858505 Å^3
• Polar Surface Area: 44.73 Å^2