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

• ChemBase编号: 394451
• 分子式: C17H16F3N5S
• 平均质量: 379.4026496
• 单一同位素质量: 379.1078512
• SMILES: c1(sc(nn1)N1CCN(Cc2c3c(ncc2)cccc3)CC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCN(CC1)Cc1ccnc2c1cccc2)(F)F
• InChI: InChI=1S/C17H16F3N5S/c18-17(19,20)15-22-23-16(26-15)25-9-7-24(8-10-25)11-12-5-6-21-14-4-2-1-3-13(12)14/h1-6H,7-11H2
• InChIKey: HJAUJKBCORMMLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9210553
• LogD (pH = 7.4): 3.3497217
• Log P: 3.5252266
• 摩尔折射率: 95.326 cm^3
• 极化性: 35.639027 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: 2.02
• LOG S: -2.68
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3