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

• ChemBase编号: 483897
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(noc1CN1C(CCOC)CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: COCCC1CCCCN1Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-22-10-8-15-7-2-3-9-21(15)12-16-19-17(20-23-16)13-5-4-6-14(18)11-13/h4-6,11,15H,2-3,7-10,12H2,1H3
• InChIKey: GWESYNIWBKCHQE-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}-2-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-methoxyethyl)piperidine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.153542
• LogD (pH = 7.4): 2.9272702
• Log P: 3.6215436
• 摩尔折射率: 102.4808 cm^3
• 极化性: 35.64891 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.57
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5