2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 476669
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(o1)CO
• InChI: InChI=1S/C16H28N2O3/c1-13(2)9-18-7-6-17(10-14(18)5-8-19)11-15-3-4-16(12-20)21-15/h3-4,13-14,19-20H,5-12H2,1-2H3
• InChIKey: YPRFIFCEQQMYLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.397634
• LogD (pH = 7.4): -0.7010242
• Log P: 0.6485881
• 摩尔折射率: 84.3072 cm^3
• 极化性: 32.847874 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -0.09
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6