Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![Tert-butyl 4-(1-methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate 分子结构式](/api/mol/59447405/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)OC(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
- InChIKey
- PYVJYDPYDPBMRE-UHFFFAOYSA-N
- 分子式
- C20H28F3NO4S
- 平均分子量
- 435.5 g/mol
- 单同位素质量
- 435.16911403
COMPUTED
结构计算性质
- XLogP
- 4.3
- 极性表面积
- 72.1 Ų
- 氢键供体
- 0
- 氢键受体
- 7
- 可旋转键
- 5
- 重原子
- 29
- 形式电荷
- 0
- 复杂度
- 684
ALIASES
名称与别名
tert-butyl 4-(1-methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylateSCHEMBL2191964
REACTIONS
