3-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 491766
• 分子式: C18H21F3N4O3S
• 平均质量: 430.4445496
• 单一同位素质量: 430.12864621
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nc(no3)c3ccc(C(F)(F)F)cc3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3S/c19-18(20,21)14-3-1-13(2-4-14)17-22-16(28-23-17)11-24-6-8-25(9-7-24)15-5-10-29(26,27)12-15/h1-4,15H,5-12H2
• InChIKey: ODDSLYVNJMYKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-({3-[4-(trifluoromethyl)phenyl]-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): 1.3502947
• LogD (pH = 7.4): 1.7892381
• Log P: 1.7990279
• 摩尔折射率: 112.5297 cm^3
• 极化性: 39.228962 Å^3
• 极化表面积: 79.54 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: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.41
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4