Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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HCID68497500
Benzyl 3-[1-(2-acetylaminoethyl)-7-bromo-3-methyl-1H-indol-6-ylmethoxy]-4-{4-[3-(2-methoxybenzyloxy)propoxy]phenyl}piperidine-1-carboxylate
benzyl 3-[[1-(2-acetamidoethyl)-7-bromo-3-methylindol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
C44H50BrN3O7812.8 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2OCc2ccc3c(C)cn(CCNC(C)=O)c3c2Br)cc1
- InChIKey
- ZTOXHWNBPNFRJF-UHFFFAOYSA-N
- 分子式
- C44H50BrN3O7
- 平均分子量
- 812.8 g/mol
- 单同位素质量
- 811.28321
COMPUTED
结构计算性质
- XLogP
- 6.9
- 极性表面积
- 100 Ų
- 氢键供体
- 1
- 氢键受体
- 7
- 可旋转键
- 18
- 重原子
- 55
- 形式电荷
- 0
- 复杂度
- 1,150
ALIASES
名称与别名
SCHEMBL3060352ZTOXHWNBPNFRJF-UHFFFAOYSA-NBenzyl 3-[1-(2-acetylaminoethyl)-7-bromo-3-methyl-1H-indol-6-ylmethoxy]-4-{4-[3-(2-methoxybenzyloxy)propoxy]phenyl}piperidine-1-carboxylateBenzyl 3-[1-(2-acetylaminoethyl)-7-bromo-3-methyl-1H-indol-6-ylmethoxy]-4-{4-[3-(2-methoxybenzyloxy)propoxyl]phenyl}piperidine-1-carboxylate
REACTIONS
