5-{1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 390368
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(c(cc3)OC)OC)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C28H34N2O6/c1-33-24-7-5-19(14-25(24)34-2)18-30-11-9-28(32,10-12-30)21-6-8-23-20(15-21)16-26(36-23)27(31)29-17-22-4-3-13-35-22/h5-8,14-16,22,32H,3-4,9-13,17-18H2,1-2H3,(H,29,31)
• InChIKey: DWWZDVYBBVPDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(3,4-dimethoxybenzyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3688581
• LogD (pH = 7.4): 1.3993134
• Log P: 2.1376314
• 摩尔折射率: 136.702 cm^3
• 极化性: 53.807343 Å^3
• 极化表面积: 93.4 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: 7
• 质子供体: 2
• Log P: 2.51
• LOG S: -5.23
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 6