2-(4-{[2-(furan-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 458374
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(Cc2c(c3occc3)cccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C18H24N2O2/c1-19-9-10-20(14-16(19)8-11-21)13-15-5-2-3-6-17(15)18-7-4-12-22-18/h2-7,12,16,21H,8-11,13-14H2,1H3
• InChIKey: SGQVYXMPLLSXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(furan-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(furan-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[2-(2-furyl)benzyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0341882
• LogD (pH = 7.4): 0.70462143
• Log P: 1.898859
• 摩尔折射率: 89.0058 cm^3
• 极化性: 35.854744 Å^3
• 极化表面积: 39.85 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: 1
• Log P: 3.06
• LOG S: -1.06
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5