Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![trans-4-(4-{5-[(1-ethyl-4-methoxy-1H-indole-2-carbonyl)-amino]-pyridin-2-yl}-piperazine-1-carbonyl)-cyclohexanecarboxylic acid benzyl ester 分子结构式](/api/mol/46223951/svg/360x280.svg)
HCID46223951
trans-4-(4-{5-[(1-ethyl-4-methoxy-1H-indole-2-carbonyl)-amino]-pyridin-2-yl}-piperazine-1-carbonyl)-cyclohexanecarboxylic acid benzyl ester
benzyl 4-[4-[5-[(1-ethyl-4-methoxyindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
C36H41N5O5623.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCn1c(C(=O)Nc2ccc(N3CCN(C(=O)C4CCC(C(=O)OCc5ccccc5)CC4)CC3)nc2)cc2c(OC)cccc21
- InChIKey
- YKECJJQBSZRUAY-UHFFFAOYSA-N
- 分子式
- C36H41N5O5
- 平均分子量
- 623.7 g/mol
- 单同位素质量
- 623.31076943
COMPUTED
结构计算性质
- XLogP
- 4.6
- 极性表面积
- 106 Ų
- 氢键供体
- 1
- 氢键受体
- 7
- 可旋转键
- 10
- 重原子
- 46
- 形式电荷
- 0
- 复杂度
- 1,020
ALIASES
名称与别名
SCHEMBL699615SCHEMBL699616YKECJJQBSZRUAY-MCZWQBSQSA-Ntrans-4-(4-{5-[(1-ethyl-4-methoxy-1H-indole-2-carbonyl)-amino]-pyridin-2-yl}-piperazine-1-carbonyl)-cyclohexanecarboxylic acid benzyl ester
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
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