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

• ChemBase编号: 359323
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(CN(Cc2ccc(c3occc3)cc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C18H24N2O2/c1-19-9-10-20(14-17(19)8-11-21)13-15-4-6-16(7-5-15)18-3-2-12-22-18/h2-7,12,17,21H,8-11,13-14H2,1H3
• InChIKey: NBPFVFGRYWFAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(furan-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(furan-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[4-(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): -1.0163751
• LogD (pH = 7.4): 0.727256
• Log P: 1.898859
• 摩尔折射率: 89.0058 cm^3
• 极化性: 35.853542 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: 3.36
• LOG S: -1.03
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5