1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-2-yl)piperazine

• ChemBase编号: 594542
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-2-6-17(7-3-1)9-10-18-22-20(26-23-18)16-24-12-14-25(15-13-24)19-8-4-5-11-21-19/h1-8,11H,9-10,12-16H2
• InChIKey: SGUQQPLDOBYWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-2-yl)piperazine
• 别名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0544076
• LogD (pH = 7.4): 3.8289537
• Log P: 3.8465738
• 摩尔折射率: 103.1963 cm^3
• 极化性: 38.39564 Å^3
• 极化表面积: 58.29 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: 1.94
• LOG S: -3.82
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6