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

• ChemBase编号: 562099
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-({[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}acetyl)thiomorpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.21
• 极化表面积: 61.8 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.509966
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.87500286
• LogD (pH = 7.4): 0.86687934
• Log P: 2.0410328
• 摩尔折射率: 115.4078 cm^3
• 极化性: 43.454144 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5