ethyl 3-[(2,4-difluorophenyl)methyl]-1-(ethanesulfonyl)piperidine-3-carboxylate

• ChemBase编号: 769258
• 分子式: C17H23F2NO4S
• 平均质量: 375.4306264
• 单一同位素质量: 375.13158566
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C17H23F2NO4S/c1-3-24-16(21)17(11-13-6-7-14(18)10-15(13)19)8-5-9-20(12-17)25(22,23)4-2/h6-7,10H,3-5,8-9,11-12H2,1-2H3
• InChIKey: YFGHWBKLFIJNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(ethanesulfonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(ethanesulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(ethylsulfonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5726106
• LogD (pH = 7.4): 2.5726106
• Log P: 2.5726106
• 摩尔折射率: 90.1081 cm^3
• 极化性: 35.4238 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -2.9
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3