5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 426658
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C1CCCC1)O)cc2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H32N2O5/c1-32-23-10-8-20(17-24(23)33-2)28-26(30)25-16-18-15-19(7-9-22(18)34-25)27(31)11-13-29(14-12-27)21-5-3-4-6-21/h7-10,15-17,21,31H,3-6,11-14H2,1-2H3,(H,28,30)
• InChIKey: JBGZLHMKPPKMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-(1-cyclopentyl-4-hydroxy-4-piperidinyl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.517372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.006768616
• LogD (pH = 7.4): 1.3117371
• Log P: 3.3668396
• 摩尔折射率: 131.8063 cm^3
• 极化性: 51.45679 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.45
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 4