N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 817799
• 分子式: C19H14F3N3O2
• 平均质量: 373.3285696
• 单一同位素质量: 373.10381136
• SMILES: C(c1cc(Oc2c(CNC(=O)c3ccncc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccncc1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)15-4-1-5-16(11-15)27-18-14(3-2-8-24-18)12-25-17(26)13-6-9-23-10-7-13/h1-11H,12H2,(H,25,26)
• InChIKey: IUQXRGUVRQZVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)isonicotinamide

理论计算性质

JChem

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.006517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.306119
• LogD (pH = 7.4): 3.3092434
• Log P: 3.3092837
• 摩尔折射率: 92.8599 cm^3
• 极化性: 34.209915 Å^3

Provided by Chembridge

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.66