2-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyridine-3-carboxylic acid

• ChemBase编号: 581789
• 分子式: C18H13F2N3O3
• 平均质量: 357.3109264
• 单一同位素质量: 357.09249773
• SMILES: c1(c(NCc2c(Oc3cc(c(cc3)F)F)nccc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H13F2N3O3/c19-14-6-5-12(9-15(14)20)26-17-11(3-1-8-22-17)10-23-16-13(18(24)25)4-2-7-21-16/h1-9H,10H2,(H,21,23)(H,24,25)
• InChIKey: VNPXOWHLZPTWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyridine-3-carboxylic acid
• 别名: 2-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.5527442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3430123
• LogD (pH = 7.4): 1.6131632
• Log P: 2.3612726
• 摩尔折射率: 91.1074 cm^3
• 极化性: 33.21754 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.03
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6