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

• ChemBase编号: 515702
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)NCc1ccncc1
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C24H29N3O3/c1-17(2)16-27-11-7-24(29,8-12-27)20-3-4-21-19(13-20)14-22(30-21)23(28)26-15-18-5-9-25-10-6-18/h3-6,9-10,13-14,17,29H,7-8,11-12,15-16H2,1-2H3,(H,26,28)
• InChIKey: JKJASMQLDRIYQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.799889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3908131
• LogD (pH = 7.4): 0.111917846
• Log P: 2.0610156
• 摩尔折射率: 117.1082 cm^3
• 极化性: 46.06902 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -5.13
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5