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

• ChemBase编号: 349790
• 分子式: C14H15F3N4OS2
• 平均质量: 376.4203096
• 单一同位素质量: 376.06393778
• SMILES: c1(sc(nn1)N1CCN(Cc2cc(sc2)C(=O)C)CC1)C(F)(F)F
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4OS2/c1-9(22)11-6-10(8-23-11)7-20-2-4-21(5-3-20)13-19-18-12(24-13)14(15,16)17/h6,8H,2-5,7H2,1H3
• InChIKey: FFXVUTLWMMJXFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5880167
• LogD (pH = 7.4): 2.8338633
• Log P: 2.8381007
• 摩尔折射率: 88.6974 cm^3
• 极化性: 31.757998 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5