Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
查看![N-[4-({4-[(dimethylphosphoryl)methyl]piperazin-1-yl}methyl)-3-(trifluoromethyl)phenyl]-3-ethynyl-4-methylbenzamide 分子结构式](/api/mol/86632313/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- C#Cc1cc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)ccc1C
- InChIKey
- MACOUPORMJRBDR-UHFFFAOYSA-N
- 分子式
- C25H29F3N3O2P
- 平均分子量
- 491.5 g/mol
- 单同位素质量
- 491.19494866
COMPUTED
结构计算性质
- XLogP
- 3.2
- 极性表面积
- 52.7 Ų
- 氢键供体
- 1
- 氢键受体
- 7
- 可旋转键
- 7
- 重原子
- 34
- 形式电荷
- 0
- 复杂度
- 797
ALIASES
名称与别名
N-[4-({4-[(dimethylphosphoryl)methyl]piperazin-1-yl}methyl)-3-(trifluoromethyl)phenyl]-3-ethynyl-4-methylbenzamideSCHEMBL4095171
REACTIONS
