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

• ChemBase编号: 595080
• 分子式: C19H20F3N3O2S
• 平均质量: 411.4412096
• 单一同位素质量: 411.12283256
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ncsc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCc1cscn1
• InChI: InChI=1S/C19H20F3N3O2S/c20-19(21,22)15-3-1-2-13(8-15)9-25-10-14(4-5-17(25)26)18(27)23-7-6-16-11-28-12-24-16/h1-3,8,11-12,14H,4-7,9-10H2,(H,23,27)
• InChIKey: OIZDFAITNFIYNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.784853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.187804
• LogD (pH = 7.4): 2.1880891
• Log P: 2.188093
• 摩尔折射率: 99.1449 cm^3
• 极化性: 37.14309 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6