2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 562099
• Molecular Formular: C20H31N5O2S
• Molecular Mass: 405.55744
• Monoisotopic Mass: 405.21984626
• SMILES: N1(c2nnc(OCC(=O)N3CCSCC3)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCSCC1)COc1ccc(nn1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2S/c26-20(25-12-14-28-15-13-25)16-27-19-7-6-18(21-22-19)24-10-8-23(9-11-24)17-4-2-1-3-5-17/h6-7,17H,1-5,8-16H2
• InChIKey: DWAUSXYQKJQUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 4-({[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}acetyl)thiomorpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -3.21
• Polar Surface Area: 61.8 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.509966
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.87500286
• LogD (pH = 7.4): 0.86687934
• Log P: 2.0410328
• Molar Refractivity: 115.4078 cm^3
• Polarizability: 43.454144 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5