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

• ChemBase编号: 22578
• 分子式: C14H19BrN2O3S
• 平均质量: 375.28126
• 单一同位素质量: 374.02997548
• SMILES: N1(CCC(CC1)C(=O)N)c1cc(c(cc1C)S(=O)(=O)C)Br
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cc(Br)c(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C14H19BrN2O3S/c1-9-7-13(21(2,19)20)11(15)8-12(9)17-5-3-10(4-6-17)14(16)18/h7-8,10H,3-6H2,1-2H3,(H2,16,18)
• InChIKey: GBNWGFUNIFCJNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09264559
• PubChem SID: 160985885
• PubChem CID: 26597954

理论计算性质

• Acid pKa: 14.97536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4699199
• LogD (pH = 7.4): 1.4699401
• Log P: 1.4699403
• 摩尔折射率: 87.3583 cm^3
• 极化性: 33.635685 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: 296 - 298 oC; 296-296°C

安全信息

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