4-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]phenol

• ChemBase编号: 346077
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: n1c(noc1CN1CCN(c2ccc(cc2)O)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2/c21-20(22,23)15-3-1-14(2-4-15)19-24-18(29-25-19)13-26-9-11-27(12-10-26)16-5-7-17(28)8-6-16/h1-8,28H,9-13H2
• InChIKey: FYSKNNWGMKSCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]phenol
• IUPAC传统名: 4-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]phenol
• 别名: 4-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1-piperazinyl]phenol

理论计算性质

JChem

• Acid pKa: 10.298528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.654478
• LogD (pH = 7.4): 4.6207747
• Log P: 4.669822
• 摩尔折射率: 114.4581 cm^3
• 极化性: 38.108727 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.85
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4