6-chloro-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96109
• 分子式: C15H12ClF3N2O2
• 平均质量: 344.7161896
• 单一同位素质量: 344.05393997
• SMILES: n1cc(c(cc1Cl)C(F)(F)F)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cnc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C15H12ClF3N2O2/c1-23-10-4-2-9(3-5-10)7-21-14(22)11-8-20-13(16)6-12(11)15(17,18)19/h2-6,8H,7H2,1H3,(H,21,22)
• InChIKey: NERWAGAVVHMGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 6-Chloro-N-(4-methoxybenzyl)-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD02180569
• PubChem SID: 162082758
• PubChem CID: 2780977

理论计算性质

• Acid pKa: 12.985155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0987616
• LogD (pH = 7.4): 3.0987608
• Log P: 3.098762
• 摩尔折射率: 80.7918 cm^3
• 极化性: 29.398336 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true