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

• ChemBase编号: 611910
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc(on1)CN1CCN(C2Cc3c(CC2)cccc3)CC1)c1sccc1
• Canonical SMILES: c1ccc2c(c1)CCC(C2)N1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C21H24N4OS/c1-2-5-17-14-18(8-7-16(17)4-1)25-11-9-24(10-12-25)15-20-22-21(23-26-20)19-6-3-13-27-19/h1-6,13,18H,7-12,14-15H2
• InChIKey: UZUSLPQFKWPGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.479162
• LogD (pH = 7.4): 3.2706149
• Log P: 4.2272925
• 摩尔折射率: 119.8433 cm^3
• 极化性: 41.998127 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -2.96
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4