Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看![tert-Butyl 3-{2-[2-(2-acetylaminoethyl)-5-fluorophenoxy]ethoxy}-4-{4-[3-(3-fluorophenoxy)propoxy]phenyl}piperidine-1-carboxylate 分子结构式](/api/mol/68505109/svg/360x280.svg)
HCID68505109
tert-Butyl 3-{2-[2-(2-acetylaminoethyl)-5-fluorophenoxy]ethoxy}-4-{4-[3-(3-fluorophenoxy)propoxy]phenyl}piperidine-1-carboxylate
tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate
C37H46F2N2O7668.8 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)NCCc1ccc(F)cc1OCCOC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOc2cccc(F)c2)cc1
- InChIKey
- OEOQTLHEIGSFNM-UHFFFAOYSA-N
- 分子式
- C37H46F2N2O7
- 平均分子量
- 668.8 g/mol
- 单同位素质量
- 668.32730813
COMPUTED
结构计算性质
- XLogP
- 6.3
- 极性表面积
- 95.6 Ų
- 氢键供体
- 1
- 氢键受体
- 9
- 可旋转键
- 17
- 重原子
- 48
- 形式电荷
- 0
- 复杂度
- 960
ALIASES
名称与别名
tert-Butyl 3-{2-[2-(2-acetylaminoethyl)-5-fluorophenoxy]ethoxy}-4-{4-[3-(3-fluorophenoxy)propoxy]phenyl}piperidine-1-carboxylatetert-Butyl 3-{2-[2-(2-acetylaminoethyl)-5-fluorophenoxy]ethoxy}-4-{4-[3-(3-fluorophenoxy]propoxy]phenyl}piperidine-1-carboxylateSCHEMBL3083182OEOQTLHEIGSFNM-UHFFFAOYSA-N
REACTIONS
