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

• ChemBase编号: 431046
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(noc1CN1C(CCO)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CCCCN1Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O2/c17-13-6-4-12(5-7-13)16-18-15(22-19-16)11-20-9-2-1-3-14(20)8-10-21/h4-7,14,21H,1-3,8-11H2
• InChIKey: HGFGZDAQEHZFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8805139
• LogD (pH = 7.4): 2.5856078
• Log P: 3.0486643
• 摩尔折射率: 97.7296 cm^3
• 极化性: 33.74178 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.81
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5