2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 313450
• 分子式: C20H29ClN4O2
• 平均质量: 392.92286
• 单一同位素质量: 392.19790387
• SMILES: n1c(noc1CN1CC(N(CC(C)(C)C)CC1)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4O2/c1-20(2,3)14-25-10-9-24(12-17(25)8-11-26)13-18-22-19(23-27-18)15-4-6-16(21)7-5-15/h4-7,17,26H,8-14H2,1-3H3
• InChIKey: RGNLLNFKQWMALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9101791
• LogD (pH = 7.4): 2.697967
• Log P: 3.7387404
• 摩尔折射率: 119.78 cm^3
• 极化性: 42.625015 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -2.22
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7