1-(2,2-dimethylpent-4-en-1-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 347379
• 分子式: C14H21F3N4S
• 平均质量: 334.4035496
• 单一同位素质量: 334.14390235
• SMILES: c1(sc(nn1)N1CCN(CC(CC=C)(C)C)CC1)C(F)(F)F
• Canonical SMILES: C=CCC(CN1CCN(CC1)c1nnc(s1)C(F)(F)F)(C)C
• InChI: InChI=1S/C14H21F3N4S/c1-4-5-13(2,3)10-20-6-8-21(9-7-20)12-19-18-11(22-12)14(15,16)17/h4H,1,5-10H2,2-3H3
• InChIKey: ZBWCYCFLNHTHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpent-4-en-1-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-(2,2-dimethylpent-4-en-1-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-(2,2-dimethylpent-4-en-1-yl)-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): 1.8557181
• LogD (pH = 7.4): 3.494501
• Log P: 3.850552
• 摩尔折射率: 84.1805 cm^3
• 极化性: 30.359179 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.4
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5