3-(4-methoxyphenyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 336538
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(noc1CN1CC2N(CC1)CCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H22N4O2/c1-22-15-6-4-13(5-7-15)17-18-16(23-19-17)12-20-9-10-21-8-2-3-14(21)11-20/h4-7,14H,2-3,8-12H2,1H3
• InChIKey: QGVQZJDGEYZEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• 别名: 2-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9819638
• LogD (pH = 7.4): 0.65247124
• Log P: 2.3143842
• 摩尔折射率: 99.6794 cm^3
• 极化性: 34.555073 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -0.27
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3