N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 533521
• 分子式: C21H24F3N3O2S
• 平均质量: 439.4943696
• 单一同位素质量: 439.15413268
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(cs1)CC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O2S/c1-2-17-13-30-18(26-17)8-9-25-20(29)15-6-7-19(28)27(12-15)11-14-4-3-5-16(10-14)21(22,23)24/h3-5,10,13,15H,2,6-9,11-12H2,1H3,(H,25,29)
• InChIKey: FOICMFTXEHDXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.984106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0114481
• LogD (pH = 7.4): 3.0116904
• Log P: 3.0116935
• 摩尔折射率: 108.2125 cm^3
• 极化性: 40.69972 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6