ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate

• ChemBase编号: 43676
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(c1ccc(C(CN2CCN(C(=O)OCC)CC2)O)cc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(c1ccc(cc1)S(=O)(=O)C)O
• InChI: InChI=1S/C16H24N2O5S/c1-3-23-16(20)18-10-8-17(9-11-18)12-15(19)13-4-6-14(7-5-13)24(2,21)22/h4-7,15,19H,3,8-12H2,1-2H3
• InChIKey: KLGYENIHJOWWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate
• 别名: ethyl 4-{2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-{2-hydroxy-2-[4-(methylsulfonyl)phenyl]-ethyl}tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-{2-hydroxy-2-[4-(methylsulphonyl)phenyl]ethyl}piperazine-1-carboxylate

登记号

• MDL号: MFCD08689707
• PubChem SID: 162048439
• PubChem CID: 18526140

理论计算性质

• Acid pKa: 13.939082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.081511594
• LogD (pH = 7.4): 0.17342193
• Log P: 0.17472918
• 摩尔折射率: 91.2603 cm^3
• 极化性: 36.24947 Å^3
• 极化表面积: 87.15 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: Oil

安全信息

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

产品相关信息

• 纯度: >95%