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

• ChemBase编号: 696924
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C17H30N2O2/c1-4-16-5-6-17(21-16)13-18-8-9-19(11-14(2)3)15(12-18)7-10-20/h5-6,14-15,20H,4,7-13H2,1-3H3
• InChIKey: RTAHQMPXSLEVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8577518
• LogD (pH = 7.4): 0.82463187
• Log P: 2.2180204
• 摩尔折射率: 87.2875 cm^3
• 极化性: 33.997158 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -1.04
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5