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

• ChemBase编号: 577885
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(o1)CC
• InChI: InChI=1S/C20H26F2N2O2/c1-2-17-4-5-18(26-17)14-23-8-9-24(16(13-23)7-10-25)12-15-3-6-19(21)20(22)11-15/h3-6,11,16,25H,2,7-10,12-14H2,1H3
• InChIKey: JUAHKOSBSOSJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(5-ethyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87444305
• LogD (pH = 7.4): 2.5567212
• Log P: 2.9835944
• 摩尔折射率: 98.5887 cm^3
• 极化性: 37.404873 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: 4.2
• LOG S: -2.25
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6