N-(4-trifluoromethanesulfonylphenyl)-1-[3-(trifluoromethyl)pyridin-2-yl]-1,2,3,6-tetrahydropyridine-4-carboxamide

• ChemBase编号: 71227
• 分子式: C19H15F6N3O3S
• 平均质量: 479.3961192
• 单一同位素质量: 479.07383168
• SMILES: C1CC(=CCN1c1ncccc1C(F)(F)F)C(=O)Nc1ccc(cc1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=C(C1=CCN(CC1)c1ncccc1C(F)(F)F)Nc1ccc(cc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C19H15F6N3O3S/c20-18(21,22)15-2-1-9-26-16(15)28-10-7-12(8-11-28)17(29)27-13-3-5-14(6-4-13)32(30,31)19(23,24)25/h1-7,9H,8,10-11H2,(H,27,29)
• InChIKey: SDUAWRFBHRAFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-trifluoromethanesulfonylphenyl)-1-[3-(trifluoromethyl)pyridin-2-yl]-1,2,3,6-tetrahydropyridine-4-carboxamide
• IUPAC传统名: N-(4-trifluoromethanesulfonylphenyl)-1-[3-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxamide
• 别名: 3'-(Trifluoromethyl)-N-(4-((trifluoromethyl)sulfonyl)phenyl)-3,6-dihydro-2H-[1,2'-bipyridine]-4-carboxamide

登记号

• PubChem SID: 162103595
• PubChem CID: 11420211

理论计算性质

• Acid pKa: 13.275499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.533086
• LogD (pH = 7.4): 4.7936406
• Log P: 4.7983503
• 摩尔折射率: 105.8316 cm^3
• 极化性: 38.2019 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false