N-[4-(1,3-thiazol-4-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

• ChemBase编号: 765202
• 分子式: C16H17F3N4OS
• 平均质量: 370.3925896
• 单一同位素质量: 370.10751684
• SMILES: C(=O)(N1CCN(CC(F)(F)F)CC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CC(F)(F)F)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C16H17F3N4OS/c17-16(18,19)10-22-5-7-23(8-6-22)15(24)21-13-3-1-12(2-4-13)14-9-25-11-20-14/h1-4,9,11H,5-8,10H2,(H,21,24)
• InChIKey: PACIWMFJAVYHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1,3-thiazol-4-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(1,3-thiazol-4-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• 别名: N-[4-(1,3-thiazol-4-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.060323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8187592
• LogD (pH = 7.4): 2.818845
• Log P: 2.8188472
• 摩尔折射率: 90.8639 cm^3
• 极化性: 34.316948 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.74
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4