1-{[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 483717
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(noc1C1CC(OCC1)(C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H26N4O2/c1-15(2)10-12(4-9-20-15)14-16-13(17-21-14)11-19-7-5-18(3)6-8-19/h12H,4-11H2,1-3H3
• InChIKey: IXOZNZKXDRHGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.04198
• LogD (pH = 7.4): 0.6549466
• Log P: 1.1010321
• 摩尔折射率: 83.026 cm^3
• 极化性: 31.598257 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: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.87
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3