1-(4-fluoro-2-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide

• ChemBase编号: 22471
• 分子式: C14H19FN2O3S
• 平均质量: 314.3756632
• 单一同位素质量: 314.1100417
• SMILES: N1(CCC(CC1)C(=O)N)c1c(cc(c(c1)C)F)S(=O)(=O)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cc(C)c(cc1S(=O)(=O)C)F
• InChI: InChI=1S/C14H19FN2O3S/c1-9-7-12(13(8-11(9)15)21(2,19)20)17-5-3-10(4-6-17)14(16)18/h7-8,10H,3-6H2,1-2H3,(H2,16,18)
• InChIKey: QMKNLAWLBTYYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-fluoro-2-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide
• 别名: 1-[(4-Fluoro-5-methyl-2-methylsulfonyl)phenyl]-piperidine-4-carboxamide; 1-[4-Fluoro-5-methyl-2-(methylsulphonyl)phenyl]piperidine-4-carboxamide

登记号

• MDL号: MFCD09264539
• PubChem SID: 160985778
• PubChem CID: 26598067

理论计算性质

• Acid pKa: 15.007726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84388524
• LogD (pH = 7.4): 0.84388953
• Log P: 0.8438896
• 摩尔折射率: 79.9519 cm^3
• 极化性: 30.500782 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 214 - 217 oC de; 214-217(dec.)°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false