Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![4-Methyl-2-{4'-trifluoromethyl-5-[1-(4-trifluoromethyl-phenyl)-piperidin-4-yl]-biphenyl-3-yl}-pentanoic acid ethyl ester 分子结构式](/api/mol/57665916/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
- InChIKey
- JMDXMEDHCFLETQ-UHFFFAOYSA-N
- 分子式
- C33H35F6NO2
- 平均分子量
- 591.6 g/mol
- 单同位素质量
- 591.25719833
COMPUTED
结构计算性质
- XLogP
- 9.6
- 极性表面积
- 29.5 Ų
- 氢键供体
- 0
- 氢键受体
- 9
- 可旋转键
- 9
- 重原子
- 42
- 形式电荷
- 0
- 复杂度
- 836
ALIASES
名称与别名
4-methyl-2-{4'-trifluoromethyl-5-[1-(4-trifluoromethyl-phenyl)-piperidin-4-yl]-biphenyl-3-yl}-pentanoic acid ethyl esterSCHEMBL478093
REACTIONS
