ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate

• ChemBase编号: 22108
• 分子式: C15H20N2O6S
• 平均质量: 356.3941
• 单一同位素质量: 356.10420737
• SMILES: c1(ccc(c(c1)S(=O)(=O)C)N1CCC(CC1)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C15H20N2O6S/c1-3-23-15(18)11-6-8-16(9-7-11)13-5-4-12(17(19)20)10-14(13)24(2,21)22/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: YYJQEZKEFSITKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate
• 别名: 2-[4-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrophenyl methyl sulphone; 4-[4-(Ethoxycarbonyl)piperidin-1-yl]-3-(methylsulphonyl)nitrobenzene; Ethyl 1-[2-(methylsulphonyl)-4-nitrophenyl]piperidine-4-carboxylate; Ethyl 1-[2-(methylsulfonyl)-4-nitrophenyl]-piperidine-4-carboxalate

登记号

• CAS号: 951625-05-1
• MDL号: MFCD08704871
• PubChem SID: 160985415
• PubChem CID: 26598041

理论计算性质

• Acid pKa: 19.648567
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4373951
• LogD (pH = 7.4): 1.4373951
• Log P: 1.4373951
• 摩尔折射率: 89.7145 cm^3
• 极化性: 34.215096 Å^3
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128-129°C

安全信息

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