Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看![tert-butyl (3RS,4RS)-3-naphthalen-2-ylmethoxy-4-[4-(pyrimidin-2-ylsulphanylmethyl)-phenyl]-piperidine-1-carboxylate 分子结构式](/api/mol/53922758/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)OC(=O)N1CCC(c2ccc(CSc3ncccn3)cc2)C(OCc2ccc3ccccc3c2)C1
- InChIKey
- ILQDAIAVOPVMTA-UHFFFAOYSA-N
- 分子式
- C32H35N3O3S
- 平均分子量
- 541.7 g/mol
- 单同位素质量
- 541.23991316
COMPUTED
结构计算性质
- XLogP
- 6.3
- 极性表面积
- 89.9 Ų
- 氢键供体
- 0
- 氢键受体
- 6
- 可旋转键
- 9
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 762
ALIASES
名称与别名
ILQDAIAVOPVMTA-UHFFFAOYSA-Ntert-butyl (3RS,4RS)-3-naphthalen-2-ylmethoxy-4-[4-(pyrimid in-2-ylsulphanylmethyl)-phenyl]-piperidine-1-carboxylatetert-butyl (3RS,4RS)-3-naphthalen-2-ylmethoxy-4-[4-(pyrimidin-2-ylsulfanylmethyl)-phenyl]-piperidine-1-carboxylatetert-butyl (3RS,4RS)-3-naphthalen-2-ylmethoxy-4-[4-(pyrimidin-2-ylsulphanylmethyl)-phenyl]-piperidine-1-carboxylate
REACTIONS
