N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase编号: 848064
• 分子式: C17H20F4N2O
• 平均质量: 344.3471128
• 单一同位素质量: 344.15117615
• SMILES: C(c1cc(CN2CC(=CCC2)CCNC(=O)C)c(cc1)F)(F)(F)F
• Canonical SMILES: CC(=O)NCCC1=CCCN(C1)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O/c1-12(24)22-7-6-13-3-2-8-23(10-13)11-14-9-15(17(19,20)21)4-5-16(14)18/h3-5,9H,2,6-8,10-11H2,1H3,(H,22,24)
• InChIKey: VICPGCFRVSBFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)ethyl]acetamide
• 别名: N-(2-{1-[2-fluoro-5-(trifluoromethyl)benzyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.983778
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2731631
• LogD (pH = 7.4): 2.4553921
• Log P: 2.542761
• 摩尔折射率: 85.8084 cm^3
• 极化性: 31.290062 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5