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

• ChemBase编号: 360886
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(noc1CCc1c(OC)cccc1)CC1CCN(CC1)C
• Canonical SMILES: COc1ccccc1CCc1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C18H25N3O2/c1-21-11-9-14(10-12-21)13-17-19-18(23-20-17)8-7-15-5-3-4-6-16(15)22-2/h3-6,14H,7-13H2,1-2H3
• InChIKey: OXIPHLCDVMZCQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.016671648
• LogD (pH = 7.4): 1.68941
• Log P: 3.159606
• 摩尔折射率: 91.8267 cm^3
• 极化性: 34.684578 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: 2.75
• LOG S: -2.84
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6