1-(oxolan-3-ylmethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 443868
• 分子式: C12H17F3N4OS
• 平均质量: 322.3497896
• 单一同位素质量: 322.10751684
• SMILES: c1(sc(nn1)N1CCN(CC2COCC2)CC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCN(CC1)CC1COCC1)(F)F
• InChI: InChI=1S/C12H17F3N4OS/c13-12(14,15)10-16-17-11(21-10)19-4-2-18(3-5-19)7-9-1-6-20-8-9/h9H,1-8H2
• InChIKey: AEZJZSXVSLMQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-(tetrahydrofuran-3-ylmethyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24688637
• LogD (pH = 7.4): 1.3536197
• Log P: 1.6618736
• 摩尔折射率: 75.3858 cm^3
• 极化性: 27.083023 Å^3
• 极化表面积: 41.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.23
• 极化表面积: 41.49 Å^2