2-fluoro-N-(1-methylcyclopentyl)pyridine-4-carboxamide

• ChemBase编号: 236348
• 分子式: C12H15FN2O
• 平均质量: 222.2587032
• 单一同位素质量: 222.11684133
• SMILES: C(=O)(NC1(C)CCCC1)c1cc(ncc1)F
• Canonical SMILES: Fc1nccc(c1)C(=O)NC1(C)CCCC1
• InChI: InChI=1S/C12H15FN2O/c1-12(5-2-3-6-12)15-11(16)9-4-7-14-10(13)8-9/h4,7-8H,2-3,5-6H2,1H3,(H,15,16)
• InChIKey: UKFCZNHHEAOQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(1-methylcyclopentyl)pyridine-4-carboxamide
• IUPAC传统名: 2-fluoro-N-(1-methylcyclopentyl)pyridine-4-carboxamide
• 别名: 2-fluoro-N-(1-methylcyclopentyl)pyridine-4-carboxamide

登记号

• MDL号: MFCD14643627
• PubChem SID: 164292258
• PubChem CID: 61369085

理论计算性质

• Acid pKa: 13.76626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0017998
• LogD (pH = 7.4): 2.0018008
• Log P: 2.0018008
• 摩尔折射率: 60.1587 cm^3
• 极化性: 22.278278 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 78 - 80°C
• 疏水性(logP): 2.321

产品相关信息

• 纯度: 95%