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

• ChemBase编号: 409049
• 分子式: C18H19F3N6O2
• 平均质量: 408.3776696
• 单一同位素质量: 408.15215854
• SMILES: c1(nonc1C)N1CCN(Cc2nc(no2)Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cc1nonc1N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N6O2/c1-12-17(25-29-23-12)27-7-5-26(6-8-27)11-16-22-15(24-28-16)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9H,5-8,10-11H2,1H3
• InChIKey: PWARHMXTBPQPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.309981
• LogD (pH = 7.4): 3.4828825
• Log P: 3.485599
• 摩尔折射率: 101.688 cm^3
• 极化性: 35.68889 Å^3
• 极化表面积: 84.32 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: 7
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.74
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 5