uspto-grants-1985_07 · 10.6084/m9.figshare.5104873.v1 · US04529732
查看![N-Ethoxycarbonyl-2-[2-benzyloxy-4-(1,1-dimethylheptyl)phenyl]-4-piperidinone 分子结构式](/api/mol/13519476/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCCCCCC(C)(C)c1ccc(C2CC(=O)CCN2C(=O)OCC)c(OCc2ccccc2)c1
- InChIKey
- BJEHBLWVVSRLQX-UHFFFAOYSA-N
- 分子式
- C30H41NO4
- 平均分子量
- 479.6 g/mol
- 单同位素质量
- 479.30355879
COMPUTED
结构计算性质
- XLogP
- 7.3
- 极性表面积
- 55.8 Ų
- 氢键供体
- 0
- 氢键受体
- 4
- 可旋转键
- 12
- 重原子
- 35
- 形式电荷
- 0
- 复杂度
- 657
ALIASES
名称与别名
SCHEMBL10648387BJEHBLWVVSRLQX-UHFFFAOYSA-NN-Ethoxycarbonyl-2-[2-benzyloxy-4-(1,1-dimethylheptyl)phenyl]-4-piperidinone
REACTIONS
参与反应
uspto-grants-1985_07 · 10.6084/m9.figshare.5104873.v1 · US04529732
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uspto-grants-1985_07 · 10.6084/m9.figshare.5104873.v1 · US04529732
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
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