HRID285143
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
作为生成物
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看条件与参与物HCID24752598
(2-Methyl-4-{3-[3-(3-piperidin-1-yl-prop-1-ynyl)-5-(4-trifluoromethyl-phenylethynyl)-phenyl]-prop-2-ynyloxy}-phenoxy)-acetic acid
2-[2-methyl-4-[3-[3-(3-piperidin-1-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetic acid
C35H30F3NO4585.6 g/mol
IDENTITY
结构与身份
- 标准 SMILES
- Cc1cc(OCC#Cc2cc(C#CCN3CCCCC3)cc(C#Cc3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
- InChIKey
- CRMHOIPSNLXLSH-UHFFFAOYSA-N
- 分子式
- C35H30F3NO4
- 平均分子量
- 585.6 g/mol
- 单同位素质量
- 585.21269292
COMPUTED
结构计算性质
- XLogP
- 5.4
- 极性表面积
- 59 Ų
- 氢键供体
- 1
- 氢键受体
- 8
- 可旋转键
- 10
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 1,110
ALIASES
名称与别名
(2-Methyl-4-{3-[3-(3-piperidin-1-yl-prop-1-ynyl)-5-(4-trifluoromethyl-phenylethynyl)-phenyl]-prop-2-ynyloxy}-phenoxy)-acetic acidSCHEMBL1778805
REACTIONS
参与反应
HRID548557
uspto-grants-2011_05
作为生成物
uspto-grants-2011_05 · 10.6084/m9.figshare.5104873.v1 · US07943612B2
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