1-[(6-methylpyridin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 458051
• 分子式: C14H16F3N5S
• 平均质量: 343.3705496
• 单一同位素质量: 343.1078512
• SMILES: c1(sc(nn1)N1CCN(Cc2nc(ccc2)C)CC1)C(F)(F)F
• Canonical SMILES: Cc1cccc(n1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5S/c1-10-3-2-4-11(18-10)9-21-5-7-22(8-6-21)13-20-19-12(23-13)14(15,16)17/h2-4H,5-9H2,1H3
• InChIKey: GYRHRRDCWCPTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-[(6-methylpyridin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9685575
• LogD (pH = 7.4): 2.3547194
• Log P: 2.3627415
• 摩尔折射率: 83.3171 cm^3
• 极化性: 30.075615 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.51
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4