5-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 733716
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(c(c(cc3)OC)C)OC)CC1)O)cc2)C(=O)NCC(C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC(C)C
• InChI: InChI=1S/C28H36N2O5/c1-18(2)16-29-27(31)25-15-21-14-22(7-9-24(21)35-25)28(32)10-12-30(13-11-28)17-20-6-8-23(33-4)19(3)26(20)34-5/h6-9,14-15,18,32H,10-13,16-17H2,1-5H3,(H,29,31)
• InChIKey: DVUXTEBIUATUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,4-dimethoxy-3-methylbenzyl)-4-hydroxy-4-piperidinyl]-N-isobutyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9831
• LogD (pH = 7.4): 2.7500715
• Log P: 3.4767668
• 摩尔折射率: 137.2327 cm^3
• 极化性: 53.765255 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.2
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5