2-(4-{furo[3,2-c]pyridin-4-yl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 362709
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(N2CC(N(CC2)CC(C)C)CCO)c2c(occ2)ccn1
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1nccc2c1cco2
• InChI: InChI=1S/C17H25N3O2/c1-13(2)11-19-7-8-20(12-14(19)4-9-21)17-15-5-10-22-16(15)3-6-18-17/h3,5-6,10,13-14,21H,4,7-9,11-12H2,1-2H3
• InChIKey: CZDRURXXXZXHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{furo[3,2-c]pyridin-4-yl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{furo[3,2-c]pyridin-4-yl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-(4-furo[3,2-c]pyridin-4-yl-1-isobutyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8755244
• LogD (pH = 7.4): 0.8636924
• Log P: 2.1382458
• 摩尔折射率: 88.1065 cm^3
• 极化性: 34.78744 Å^3
• 极化表面积: 52.74 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: 2.17
• LOG S: -2.26
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5