2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[2-(2-fluorophenyl)ethyl]acetamide

• ChemBase编号: 495201
• 分子式: C24H32FN5O2
• 平均质量: 441.5415832
• 单一同位素质量: 441.25400351
• SMILES: N1(c2nnc(OCC(=O)NCCc3c(F)cccc3)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(COc1ccc(nn1)N1CCN(CC1)C1CCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C24H32FN5O2/c25-21-9-5-4-6-19(21)12-13-26-23(31)18-32-24-11-10-22(27-28-24)30-16-14-29(15-17-30)20-7-2-1-3-8-20/h4-6,9-11,20H,1-3,7-8,12-18H2,(H,26,31)
• InChIKey: XLHMMOZPBKAZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[2-(2-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[2-(2-fluorophenyl)ethyl]acetamide
• 别名: 2-{[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}-N-[2-(2-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.019902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6959969
• LogD (pH = 7.4): 2.4378786
• Log P: 3.6120343
• 摩尔折射率: 124.735 cm^3
• 极化性: 46.688732 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8