N-(2,5-dimethoxyphenyl)-5-[4-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 752770
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ncccc1)O)cc2)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccccn1)OC
• InChI: InChI=1S/C28H29N3O5/c1-34-22-7-9-25(35-2)23(17-22)30-27(32)26-16-19-15-20(6-8-24(19)36-26)28(33)10-13-31(14-11-28)18-21-5-3-4-12-29-21/h3-9,12,15-17,33H,10-11,13-14,18H2,1-2H3,(H,30,32)
• InChIKey: GMMVFUQDPYROFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-5-[4-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-5-[4-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-5-[4-hydroxy-1-(2-pyridinylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.01
• LOG S: -5.04
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 137.3266 cm^3
• 极化性: 53.512295 Å^3
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.115791
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7468912
• LogD (pH = 7.4): 2.3200016
• Log P: 2.6004102