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

• ChemBase编号: 460874
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O/c1-2-6-20(7-3-1)10-13-24-26-25(30-27-24)19-28-14-16-29(17-15-28)23-12-11-21-8-4-5-9-22(21)18-23/h1-9,23H,10-19H2
• InChIKey: RBCYSMKKPFYTLJ-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-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2172365
• LogD (pH = 7.4): 4.008567
• Log P: 4.970679
• 摩尔折射率: 121.4896 cm^3
• 极化性: 46.176537 Å^3
• 极化表面积: 45.4 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: 4.47
• LOG S: -3.91
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6