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

• ChemBase编号: 386594
• 分子式: C17H20F4N2O
• 平均质量: 344.3471128
• 单一同位素质量: 344.15117615
• SMILES: c1(C(F)(F)F)c(CN2CC(=CCC2)C(NC(=O)C)C)cccc1F
• Canonical SMILES: CC(=O)NC(C1=CCCN(C1)Cc1cccc(c1C(F)(F)F)F)C
• InChI: InChI=1S/C17H20F4N2O/c1-11(22-12(2)24)13-6-4-8-23(9-13)10-14-5-3-7-15(18)16(14)17(19,20)21/h3,5-7,11H,4,8-10H2,1-2H3,(H,22,24)
• InChIKey: JRZPHAMSELGHIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413464
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1586492
• LogD (pH = 7.4): 2.5243523
• Log P: 2.6706748
• 摩尔折射率: 85.4722 cm^3
• 极化性: 31.289782 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4