2,5-dimethyl-3-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrazine

• ChemBase编号: 570194
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(N2CCN(CC3COCC3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)CC1CCOC1)C
• InChI: InChI=1S/C15H24N4O/c1-12-9-16-13(2)15(17-12)19-6-4-18(5-7-19)10-14-3-8-20-11-14/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: NRXSYXHUYPRMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-[4-(tetrahydrofuran-3-ylmethyl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.224676
• LogD (pH = 7.4): -0.45116043
• Log P: 0.36903718
• 摩尔折射率: 80.3131 cm^3
• 极化性: 30.54082 Å^3
• 极化表面积: 41.49 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: 1.23
• LOG S: -1.26
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3