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

• ChemBase编号: 488568
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)14-3-1-2-13(10-14)11-15-21-16(26-22-15)12-24-6-4-23(5-7-24)8-9-25/h1-3,10,25H,4-9,11-12H2
• InChIKey: BWZWSOVDJBYKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}ethanol
• 别名: 2-[4-({3-[3-(trifluoromethyl)benzyl]-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): 0.37167242
• LogD (pH = 7.4): 1.9457062
• Log P: 2.2238412
• 摩尔折射率: 92.2062 cm^3
• 极化性: 33.77369 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.9
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6