2-(pyridin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 794241
• 分子式: C14H14F3N5OS
• 平均质量: 357.3540696
• 单一同位素质量: 357.08711575
• SMILES: c1(sc(nn1)N1CCN(C(=O)Cc2cnccc2)CC1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1nnc(s1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C14H14F3N5OS/c15-14(16,17)12-19-20-13(24-12)22-6-4-21(5-7-22)11(23)8-10-2-1-3-18-9-10/h1-3,9H,4-8H2
• InChIKey: XSZBDIHDGAINLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethanone
• 别名: 1-(pyridin-3-ylacetyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4056263
• LogD (pH = 7.4): 1.4855136
• Log P: 1.4866605
• 摩尔折射率: 83.6283 cm^3
• 极化性: 29.974815 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.87
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3