N-(4-chlorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 849014
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H27ClN2O3/c1-16(2)15-27-11-9-24(29,10-12-27)18-3-8-21-17(13-18)14-22(30-21)23(28)26-20-6-4-19(25)5-7-20/h3-8,13-14,16,29H,9-12,15H2,1-2H3,(H,26,28)
• InChIKey: VMQGJMODPDFRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(4-chlorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(4-chlorophenyl)-5-(4-hydroxy-1-isobutyl-4-piperidinyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.627267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83391786
• LogD (pH = 7.4): 2.2290628
• Log P: 4.175828
• 摩尔折射率: 121.0157 cm^3
• 极化性: 47.16774 Å^3

Provided by Chembridge

• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.98