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

• ChemBase编号: 498301
• 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(Cc3c(ccc(c3)OC)OC)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1)OC
• InChI: InChI=1S/C28H34N2O6/c1-33-22-6-8-24(34-2)20(15-22)18-30-11-9-28(32,10-12-30)21-5-7-25-19(14-21)16-26(36-25)27(31)29-17-23-4-3-13-35-23/h5-8,14-16,23,32H,3-4,9-13,17-18H2,1-2H3,(H,29,31)
• InChIKey: XCFIEJBBHLACBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,5-dimethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,5-dimethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,5-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): -0.21723956
• LogD (pH = 7.4): 1.5299894
• Log P: 2.1376314
• 摩尔折射率: 136.702 cm^3
• 极化性: 53.80514 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: 2.86
• LOG S: -5.25
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 6