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

• ChemBase编号: 452497
• 分子式: C15H23F3N4OS
• 平均质量: 364.4295296
• 单一同位素质量: 364.15446704
• SMILES: c1(sc(nn1)N1CCN(CC2CC(OCC2)(C)C)CC1)C(F)(F)F
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H23F3N4OS/c1-14(2)9-11(3-8-23-14)10-21-4-6-22(7-5-21)13-20-19-12(24-13)15(16,17)18/h11H,3-10H2,1-2H3
• InChIKey: QJQSVVSWQVRXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-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): 0.48803297
• LogD (pH = 7.4): 2.21812
• Log P: 2.7620373
• 摩尔折射率: 89.1426 cm^3
• 极化性: 32.493114 Å^3
• 极化表面积: 41.49 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: 2.28
• LOG S: -2.8
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4