N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 707771
• 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(Cc3cnccc3)CC1)O)cc2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H29N3O5/c1-34-24-8-6-22(16-25(24)35-2)30-27(32)26-15-20-14-21(5-7-23(20)36-26)28(33)9-12-31(13-10-28)18-19-4-3-11-29-17-19/h3-8,11,14-17,33H,9-10,12-13,18H2,1-2H3,(H,30,32)
• InChIKey: YMSGUKMOEHWKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(3-pyridinylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.513667
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.04896366
• LogD (pH = 7.4): 1.7236528
• Log P: 2.5189383
• 摩尔折射率: 137.8488 cm^3
• 极化性: 53.51181 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.89
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 5