ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

• ChemBase编号: 702200
• 分子式: C20H24F2N2O5S
• 平均质量: 442.4767664
• 单一同位素质量: 442.13739932
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)noc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H24F2N2O5S/c1-4-28-19(25)20(11-15-6-7-16(21)10-17(15)22)8-5-9-24(12-20)30(26,27)18-13(2)23-29-14(18)3/h6-7,10H,4-5,8-9,11-12H2,1-3H3
• InChIKey: WHAODFRNXHUIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8736143
• LogD (pH = 7.4): 2.8736165
• Log P: 2.8736165
• 摩尔折射率: 106.5679 cm^3
• 极化性: 40.899662 Å^3
• 极化表面积: 89.71 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: 7
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.25
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4