1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 330318
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(on1)CC)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1onc(n1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O/c1-2-17-19-18(20-23-17)22-11-9-21(10-12-22)16-8-7-14-5-3-4-6-15(14)13-16/h3-6,16H,2,7-13H2,1H3
• InChIKey: QIUDALMMWNSGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-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): 1.2607963
• LogD (pH = 7.4): 3.0166316
• Log P: 3.6661801
• 摩尔折射率: 93.1148 cm^3
• 极化性: 34.41232 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.44
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3