2-{4-[(5-ethylfuran-2-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 458379
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(o1)CC
• InChI: InChI=1S/C21H30N2O2/c1-2-20-8-9-21(25-20)17-22-13-14-23(19(16-22)11-15-24)12-10-18-6-4-3-5-7-18/h3-9,19,24H,2,10-17H2,1H3
• InChIKey: WDDWYDQAMCYYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-ethyl-2-furyl)methyl]-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22839497
• LogD (pH = 7.4): 1.9976723
• Log P: 2.9868517
• 摩尔折射率: 102.9109 cm^3
• 极化性: 39.842632 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -2.22
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7