3,5-difluoro-N-methyl-N-[1-(pyridin-3-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 512976
• 分子式: C14H13F2N3O
• 平均质量: 277.2693264
• 单一同位素质量: 277.10266849
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C14H13F2N3O/c1-9(10-4-3-5-17-7-10)19(2)14(20)13-12(16)6-11(15)8-18-13/h3-9H,1-2H3
• InChIKey: HWWXGCPXVGCISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-[1-(pyridin-3-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-[1-(pyridin-3-yl)ethyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-(1-pyridin-3-ylethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5793358
• LogD (pH = 7.4): 1.6472386
• Log P: 1.6481957
• 摩尔折射率: 69.7082 cm^3
• 极化性: 25.91646 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.05
• LOG S: -1.27
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3