HCID68458070

N-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-yl]-5-methoxy-isophthalamic acid methyl ester

methyl 3-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]-5-methoxybenzoate

C26H33FN2O6488.5 g/mol

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IDENTITY

结构与身份

标准SMILES: CCOc1cc(CN2CCC(NC(=O)c3cc(OC)cc(C(=O)OC)c3)CC2)cc(OCC)c1F
InChIKey: DFKQRKHBQAEIRQ-UHFFFAOYSA-N
分子式: C26H33FN2O6
平均分子量: 488.5 g/mol
单同位素质量: 488.23226494

COMPUTED

结构计算性质

已同步

XLogP: 3.9
极性表面积: 86.3 Å²
氢键供体: 1
氢键受体: 8
可旋转键: 11
重原子: 35
形式电荷: 0
复杂度: 658

ALIASES

名称与别名

共 3 条

SCHEMBL2960851DFKQRKHBQAEIRQ-UHFFFAOYSA-NN-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-yl]-5-methoxy-isophthalamic acid methyl ester

REACTIONS

参与反应

8 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID173255

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID502427

uspto-grants-2010_08

作为反应物

uspto-grants-2010_08 · 10.6084/m9.figshare.5104873.v1 · US07772253B2

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HRID502428

uspto-grants-2010_08

作为反应物

uspto-grants-2010_08 · 10.6084/m9.figshare.5104873.v1 · US07772253B2

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HRID502452

uspto-grants-2010_08

作为反应物

uspto-grants-2010_08 · 10.6084/m9.figshare.5104873.v1 · US07772253B2

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HRID502453

uspto-grants-2010_08

作为反应物

uspto-grants-2010_08 · 10.6084/m9.figshare.5104873.v1 · US07772253B2

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HRID954002

Validation data from https://doi.org/10.1039/C8SC04228D

作为反应物

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID1118690

Training data from https://doi.org/10.1039/C8SC04228D (7/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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HRID2310639

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

作为反应物

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

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