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

• ChemBase编号: 363083
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(noc1c1ccc(N2CCN(CC2)C)cc1)C1COCC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H22N4O2/c1-20-7-9-21(10-8-20)15-4-2-13(3-5-15)17-18-16(19-23-17)14-6-11-22-12-14/h2-5,14H,6-12H2,1H3
• InChIKey: FXCLRRVCXQOACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20387362
• LogD (pH = 7.4): 1.9225338
• Log P: 2.4166777
• 摩尔折射率: 100.8745 cm^3
• 极化性: 34.10598 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.87
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3