2-ethyl-2-hydroxy-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}butan-1-one

• ChemBase编号: 537767
• 分子式: C13H19F3N4O2S
• 平均质量: 352.3757696
• 单一同位素质量: 352.11808153
• SMILES: c1(sc(nn1)N1CCN(C(=O)C(O)(CC)CC)CC1)C(F)(F)F
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1nnc(s1)C(F)(F)F)(CC)O
• InChI: InChI=1S/C13H19F3N4O2S/c1-3-12(22,4-2)10(21)19-5-7-20(8-6-19)11-18-17-9(23-11)13(14,15)16/h22H,3-8H2,1-2H3
• InChIKey: CLHAFYSGVDRGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-2-hydroxy-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-2-hydroxy-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}butan-1-one
• 别名: 3-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}carbonyl)pentan-3-ol

理论计算性质

JChem

• Acid pKa: 12.827789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0993197
• LogD (pH = 7.4): 2.0993183
• Log P: 2.09932
• 摩尔折射率: 81.0207 cm^3
• 极化性: 29.34991 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.78
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4