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

• ChemBase编号: 545365
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1CC1CCN(CC1)C)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H23N3O4/c1-12(24-14-3-4-15-16(10-14)23-11-22-15)18-19-17(20-25-18)9-13-5-7-21(2)8-6-13/h3-4,10,12-13H,5-9,11H2,1-2H3
• InChIKey: YMRKZFQIRFUCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3378505
• LogD (pH = 7.4): 1.3724613
• Log P: 2.8290675
• 摩尔折射率: 92.2635 cm^3
• 极化性: 35.501038 Å^3
• 极化表面积: 69.85 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: 2.46
• LOG S: -2.81
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5