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

• ChemBase编号: 645543
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(CN(Cc2oc(cc2)C)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H28N2O2/c1-17-7-8-20(24-17)16-21-12-13-22(19(15-21)10-14-23)11-9-18-5-3-2-4-6-18/h2-8,19,23H,9-16H2,1H3
• InChIKey: WSFMVVVSQFFJDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -1.82

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3084657
• LogD (pH = 7.4): 1.4594636
• Log P: 2.4643292
• 摩尔折射率: 98.3869 cm^3
• 极化性: 37.998837 Å^3
• 极化表面积: 39.85 Å^2