5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

• ChemBase编号: 327510
• 分子式: C13H9F3N2O2
• 平均质量: 282.2179696
• 单一同位素质量: 282.0616122
• SMILES: c1(C(=O)N)cc(c2cc(OC(F)(F)F)ccc2)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2/c14-13(15,16)20-11-3-1-2-8(5-11)9-4-10(12(17)19)7-18-6-9/h1-7H,(H2,17,19)
• InChIKey: RPKFYTMCVRPLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• 别名: 5-[3-(trifluoromethoxy)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.555958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6824412
• LogD (pH = 7.4): 2.6845243
• Log P: 2.6845505
• 摩尔折射率: 61.186 cm^3
• 极化性: 24.993465 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.66
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3