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

• ChemBase编号: 461443
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H21FN4O2/c17-14-3-1-2-13(10-14)11-15-18-16(23-19-15)12-21-6-4-20(5-7-21)8-9-22/h1-3,10,22H,4-9,11-12H2
• InChIKey: HRVUVUONYZQBES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-(4-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3594616
• LogD (pH = 7.4): 1.2144599
• Log P: 1.492488
• 摩尔折射率: 86.4489 cm^3
• 极化性: 32.328827 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -0.84
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6