N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 463935
• 分子式: C17H20F4N2O3
• 平均质量: 376.3459128
• 单一同位素质量: 376.14100539
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cc(C(F)(F)F)cc2)F)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O3/c1-26-7-6-23-10-12(3-5-15(23)24)16(25)22-9-11-2-4-13(8-14(11)18)17(19,20)21/h2,4,8,12H,3,5-7,9-10H2,1H3,(H,22,25)
• InChIKey: TXOOFSIGSVTZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.247743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5820688
• LogD (pH = 7.4): 1.5820683
• Log P: 1.5820689
• 摩尔折射率: 86.4066 cm^3
• 极化性: 32.134304 Å^3
• 极化表面积: 58.64 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: 2.19
• LOG S: -3.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5