6-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide

• ChemBase编号: 641667
• 分子式: C19H15F3N4O2
• 平均质量: 388.3432096
• 单一同位素质量: 388.1147104
• SMILES: C(c1cc(Oc2c(CNc3ncc(C(=O)N)cc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(nc1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N4O2/c20-19(21,22)14-4-1-5-15(9-14)28-18-13(3-2-8-24-18)11-26-16-7-6-12(10-25-16)17(23)27/h1-10H,11H2,(H2,23,27)(H,25,26)
• InChIKey: KTRSLIVTTOWCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• IUPAC传统名: 6-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• 别名: 6-[({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.174988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0301533
• LogD (pH = 7.4): 3.151043
• Log P: 3.1528432
• 摩尔折射率: 98.4705 cm^3
• 极化性: 35.378628 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.57
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6