1-[(5-ethylfuran-2-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 617882
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H24N4O/c1-3-14-4-5-15(21-14)12-19-8-10-20(11-9-19)13-16-17-6-7-18(16)2/h4-7H,3,8-13H2,1-2H3
• InChIKey: GWLVWOCNSKFAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(5-ethyl-2-furyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9485327
• LogD (pH = 7.4): 1.1485178
• Log P: 1.4469382
• 摩尔折射率: 84.5065 cm^3
• 极化性: 32.33565 Å^3
• 极化表面积: 37.44 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.33
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 5