Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
查看![tert-Butyl 3-{2-[2-(2-Acetylaminoethyl)-3-fluorophenoxy]ethoxy}-4-{4-[3-(2-methoxybenzyloxy)propoxy]phenyl}piperidine-1-carboxylate 分子结构式](/api/mol/68572204/svg/360x280.svg)
HCID68572204
tert-Butyl 3-{2-[2-(2-Acetylaminoethyl)-3-fluorophenoxy]ethoxy}-4-{4-[3-(2-methoxybenzyloxy)propoxy]phenyl}piperidine-1-carboxylate
tert-butyl 3-[2-[2-(2-acetamidoethyl)-3-fluorophenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
C39H51FN2O8694.8 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCCOc2cccc(F)c2CCNC(C)=O)cc1
- InChIKey
- FCXAXPNJNFUKPM-UHFFFAOYSA-N
- 分子式
- C39H51FN2O8
- 平均分子量
- 694.8 g/mol
- 单同位素质量
- 694.36294475
COMPUTED
结构计算性质
- XLogP
- 5.9
- 极性表面积
- 105 Ų
- 氢键供体
- 1
- 氢键受体
- 9
- 可旋转键
- 19
- 重原子
- 50
- 形式电荷
- 0
- 复杂度
- 990
ALIASES
名称与别名
SCHEMBL3262296FCXAXPNJNFUKPM-UHFFFAOYSA-Ntert-Butyl 3-{2-[2-(2-Acetylaminoethyl)-3-fluorophenoxy]ethoxy}-4-{4-[3-(2-methoxybenzyloxy)propoxy]phenyl}piperidine-1-carboxylate
REACTIONS
