HCID20031998

2-[4-(3-Hydroxypropyl)piperazin-1-yl]nicotinic acid

2-[4-(3-hydroxypropyl)piperazin-1-yl]pyridine-3-carboxylic acid

C13H19N3O3265.31 g/molCAS 111855-52-8

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IDENTITY

结构与身份

标准SMILES: O=C(O)c1cccnc1N1CCN(CCCO)CC1
InChIKey: IAORHHNTYRMLCP-UHFFFAOYSA-N
分子式: C13H19N3O3
平均分子量: 265.31 g/mol
单同位素质量: 265.14264148

COMPUTED

结构计算性质

已同步

XLogP: -2
极性表面积: 76.9 Å²
氢键供体: 2
氢键受体: 6
可旋转键: 5
重原子: 19
形式电荷: 0
复杂度: 293

ALIASES

名称与别名

共 7 条

SCHEMBL10552484IAORHHNTYRMLCP-UHFFFAOYSA-NDTXSID2011754282-[4-(3-hydroxypropyl)piperazin-1-yl]nicotinic acid2-[4-(3-Hydroxypropyl)-1-piperazinyl]-3-pyridinecarboxylic acid2-[4-(3-hydroxypropyl)piperazin-1-yl]pyridine-3-carboxylic acid111855-52-8

REACTIONS

参与反应

2 条

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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uspto-grants-1989_07 · 10.6084/m9.figshare.5104873.v1 · US04849422

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