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

• ChemBase编号: 462916
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C16H28N2O2/c1-4-15-5-6-16(20-15)12-17-8-9-18(13(2)3)14(11-17)7-10-19/h5-6,13-14,19H,4,7-12H2,1-3H3
• InChIKey: BUKXPGJHLHRKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-isopropylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(5-ethyl-2-furyl)methyl]-1-isopropyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1322314
• LogD (pH = 7.4): 0.61896706
• Log P: 1.7471004
• 摩尔折射率: 82.7107 cm^3
• 极化性: 32.15434 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -0.73
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4