1-[3-(5-methylfuran-2-yl)butyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 367854
• 分子式: C16H21F3N4OS
• 平均质量: 374.4243496
• 单一同位素质量: 374.13881697
• SMILES: c1(sc(nn1)N1CCN(CCC(c2oc(cc2)C)C)CC1)C(F)(F)F
• Canonical SMILES: CC(c1ccc(o1)C)CCN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4OS/c1-11(13-4-3-12(2)24-13)5-6-22-7-9-23(10-8-22)15-21-20-14(25-15)16(17,18)19/h3-4,11H,5-10H2,1-2H3
• InChIKey: JEMPGEPUMJYBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)butyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)butyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-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): 1.9311392
• LogD (pH = 7.4): 3.3815124
• Log P: 3.569675
• 摩尔折射率: 92.9269 cm^3
• 极化性: 33.303715 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.72
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6