2-[4-(3,6-dimethylpyrazin-2-yl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 720425
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(c2nc(cnc2C)C)CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H24N4O2/c1-13-10-18-14(2)17(19-13)21-7-6-20(15(11-21)5-8-22)12-16-4-3-9-23-16/h3-4,9-10,15,22H,5-8,11-12H2,1-2H3
• InChIKey: SKTCVFFZEPNQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(3,6-dimethyl-2-pyrazinyl)-1-(2-furylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0984824
• LogD (pH = 7.4): 0.36734772
• Log P: 0.56460685
• 摩尔折射率: 89.5508 cm^3
• 极化性: 33.977543 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.68
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5