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

• ChemBase编号: 557181
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-12-10-24(7-6-23(12)2)11-16-21-15(22-25-16)9-13-4-3-5-14(8-13)17(18,19)20/h3-5,8,12H,6-7,9-11H2,1-2H3
• InChIKey: GJWCMXHKNWBWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0502627
• LogD (pH = 7.4): 2.7861094
• Log P: 3.3262806
• 摩尔折射率: 90.3327 cm^3
• 极化性: 33.083984 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 2.92
• LOG S: -2.01
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4