1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methoxyphenyl)piperidine

• ChemBase编号: 667786
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(nnc(o1)CC)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCCC1c1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O2/c1-3-16-18-19-17(22-16)12-20-10-5-4-9-15(20)13-7-6-8-14(11-13)21-2/h6-8,11,15H,3-5,9-10,12H2,1-2H3
• InChIKey: MEPCGWNZDGLMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methoxyphenyl)piperidine
• 别名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methoxyphenyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93782866
• LogD (pH = 7.4): 2.1696093
• Log P: 2.2697845
• 摩尔折射率: 86.8089 cm^3
• 极化性: 32.993626 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 3.01
• LOG S: -2.96
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5