1-[(4-methylpiperazin-1-yl)sulfonyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 502862
• 分子式: C14H26N6O3S
• 平均质量: 358.45964
• 单一同位素质量: 358.17870972
• SMILES: S(=O)(=O)(N1CCN(c2oc(nn2)CCC)CC1)N1CCN(CC1)C
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C14H26N6O3S/c1-3-4-13-15-16-14(23-13)18-7-11-20(12-8-18)24(21,22)19-9-5-17(2)6-10-19/h3-12H2,1-2H3
• InChIKey: VWCPKTCCLPPYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylpiperazin-1-yl)sulfonyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-(4-methylpiperazin-1-ylsulfonyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-methyl-4-{[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]sulfonyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7588054
• LogD (pH = 7.4): -0.6490331
• Log P: -0.5773813
• 摩尔折射率: 93.0946 cm^3
• 极化性: 35.607876 Å^3
• 极化表面积: 86.02 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: -1.83
• LOG S: -0.55
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 3