1-(3,5-dimethoxybenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 824808
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1c(noc1C1CCN(C(=O)c2cc(cc(c2)OC)OC)CC1)C1COCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C20H25N3O5/c1-25-16-9-15(10-17(11-16)26-2)20(24)23-6-3-13(4-7-23)19-21-18(22-28-19)14-5-8-27-12-14/h9-11,13-14H,3-8,12H2,1-2H3
• InChIKey: VHYTUYNDOHLVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethoxybenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-(3,5-dimethoxybenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-(3,5-dimethoxybenzoyl)-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6183155
• LogD (pH = 7.4): 1.6183156
• Log P: 1.6183156
• 摩尔折射率: 103.3293 cm^3
• 极化性: 38.71537 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.1
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 5