N-{3-[2-(dimethylamino)-5-(trifluoromethyl)pyridin-3-yl]phenyl}acetamide

• ChemBase编号: 54086
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: c1(cnc(c(c1)c1cc(ccc1)NC(=O)C)N(C)C)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cc(cnc1N(C)C)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c1-10(23)21-13-6-4-5-11(7-13)14-8-12(16(17,18)19)9-20-15(14)22(2)3/h4-9H,1-3H3,(H,21,23)
• InChIKey: HULKQXUSDNIXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylamino)-5-(trifluoromethyl)pyridin-3-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(dimethylamino)-5-(trifluoromethyl)pyridin-3-yl]phenyl}acetamide
• 别名: N-[3-(2-Dimethylamino-5-trifluoromethyl-pyridin-3-yl)-phenyl]-acetamide

登记号

• MDL号: MFCD18384855
• PubChem SID: 162058849
• PubChem CID: 56604786

理论计算性质

• Acid pKa: 14.183766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1031826
• LogD (pH = 7.4): 3.2191432
• Log P: 3.220859
• 摩尔折射率: 84.6161 cm^3
• 极化性: 31.059164 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 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

产品相关信息

• 纯度: 95+%