4-({5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 499628
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(noc1CCc1cc2c(OCO2)cc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-21-8-6-14(7-9-21)11-17-19-18(24-20-17)5-3-13-2-4-15-16(10-13)23-12-22-15/h2,4,10,14H,3,5-9,11-12H2,1H3
• InChIKey: ZNKWAWIXASJGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13350052
• LogD (pH = 7.4): 1.5725757
• Log P: 3.0427887
• 摩尔折射率: 91.1304 cm^3
• 极化性: 34.648327 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.89
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5