Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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HCID67025369
[6-(2-Benzyloxy-ethylamino)-3-methyl-5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone
[3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
C32H37F3N4O2566.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cc1cc(-c2cccc(C(F)(F)F)c2)c(NCCOCc2ccccc2)nc1C(=O)N1CCC(N2CCCC2)CC1
- InChIKey
- JBUIXBLAKNVKCS-UHFFFAOYSA-N
- 分子式
- C32H37F3N4O2
- 平均分子量
- 566.7 g/mol
- 单同位素质量
- 566.28686092
COMPUTED
结构计算性质
- XLogP
- 6.3
- 极性表面积
- 57.7 Ų
- 氢键供体
- 1
- 氢键受体
- 8
- 可旋转键
- 9
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 809
ALIASES
名称与别名
[6-(2-Benzyloxy-ethylamino)-3-methyl-5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanoneSCHEMBL1420847
REACTIONS
