1-[(5-methylthiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 441369
• 分子式: C13H15F3N4S2
• 平均质量: 348.4102096
• 单一同位素质量: 348.06902316
• SMILES: c1(sc(nn1)N1CCN(Cc2sc(cc2)C)CC1)C(F)(F)F
• Canonical SMILES: Cc1ccc(s1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N4S2/c1-9-2-3-10(21-9)8-19-4-6-20(7-5-19)12-18-17-11(22-12)13(14,15)16/h2-3H,4-8H2,1H3
• InChIKey: NAHGHUCHOGZRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-[(5-methyl-2-thienyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4320889
• LogD (pH = 7.4): 3.785219
• Log P: 3.926314
• 摩尔折射率: 83.3509 cm^3
• 极化性: 29.704922 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.85
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4