2-{4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 434199
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C18H32N2O2/c1-4-17-5-6-18(22-17)14-19-10-11-20(9-7-15(2)3)16(13-19)8-12-21/h5-6,15-16,21H,4,7-14H2,1-3H3
• InChIKey: ODBIHBRLWPCAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-ethyl-2-furyl)methyl]-1-(3-methylbutyl)-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): -0.5200452
• LogD (pH = 7.4): 1.146344
• Log P: 2.5846355
• 摩尔折射率: 91.9655 cm^3
• 极化性: 35.840378 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -1.49
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6