N-(2-oxopiperidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 850908
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O2S/c17-16(18,19)10-5-3-9(4-6-10)15-22-12(8-25-15)14(24)21-11-2-1-7-20-13(11)23/h3-6,8,11H,1-2,7H2,(H,20,23)(H,21,24)
• InChIKey: SCWIAWYFTNJDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxopiperidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-oxopiperidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-(2-oxo-3-piperidinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.46718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5072942
• LogD (pH = 7.4): 2.5072942
• Log P: 2.5072944
• 摩尔折射率: 96.0346 cm^3
• 极化性: 32.148552 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4