2-(thiophen-3-yl)-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}acetic acid

• ChemBase编号: 691389
• 分子式: C13H13F3N4O2S2
• 平均质量: 378.3931296
• 单一同位素质量: 378.04320234
• SMILES: c1(sc(nn1)N1CCN(C(c2cscc2)C(=O)O)CC1)C(F)(F)F
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O2S2/c14-13(15,16)11-17-18-12(24-11)20-4-2-19(3-5-20)9(10(21)22)8-1-6-23-7-8/h1,6-7,9H,2-5H2,(H,21,22)
• InChIKey: LIPICXBVOLDXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-3-yl)-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}acetic acid
• IUPAC传统名: thiophen-3-yl({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl})acetic acid
• 别名: 3-thienyl{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.55222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65463394
• LogD (pH = 7.4): -0.5063348
• Log P: 0.91495204
• 摩尔折射率: 84.3404 cm^3
• 极化性: 30.52245 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.21
• LOG S: -5.92
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5