1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 318782
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: n1c(noc1CN1CCC(CC1)OCCOC)c1cc(Cl)ccc1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-22-9-10-23-15-5-7-21(8-6-15)12-16-19-17(20-24-16)13-3-2-4-14(18)11-13/h2-4,11,15H,5-10,12H2,1H3
• InChIKey: JLAMJGJQXXNINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83794487
• LogD (pH = 7.4): 2.3671024
• Log P: 2.606695
• 摩尔折射率: 104.2787 cm^3
• 极化性: 36.361298 Å^3
• 极化表面积: 60.62 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: 0
• Log P: 1.89
• LOG S: -2.53
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6