2-{4-[(2,5-dimethylfuran-3-yl)methyl]piperazin-1-yl}phenol

• ChemBase编号: 721150
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(oc(c1)C)C)CN1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Cc1oc(c(c1)CN1CCN(CC1)c1ccccc1O)C
• InChI: InChI=1S/C17H22N2O2/c1-13-11-15(14(2)21-13)12-18-7-9-19(10-8-18)16-5-3-4-6-17(16)20/h3-6,11,20H,7-10,12H2,1-2H3
• InChIKey: MUPGYIBULFNGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-dimethylfuran-3-yl)methyl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[(2,5-dimethylfuran-3-yl)methyl]piperazin-1-yl}phenol
• 别名: 2-{4-[(2,5-dimethyl-3-furyl)methyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.199471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81821954
• LogD (pH = 7.4): 2.4859884
• Log P: 2.8886852
• 摩尔折射率: 85.943 cm^3
• 极化性: 32.06324 Å^3
• 极化表面积: 39.85 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.17
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3