N-(3,4-difluorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 609509
• 分子式: C24H26F2N2O3
• 平均质量: 428.4716464
• 单一同位素质量: 428.19114914
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C24H26F2N2O3/c1-15(2)14-28-9-7-24(30,8-10-28)17-3-6-21-16(11-17)12-22(31-21)23(29)27-18-4-5-19(25)20(26)13-18/h3-6,11-13,15,30H,7-10,14H2,1-2H3,(H,27,29)
• InChIKey: CZTKWFSZPGESRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(3,4-difluorophenyl)-5-(4-hydroxy-1-isobutyl-4-piperidinyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.857177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5153471
• LogD (pH = 7.4): 1.9105242
• Log P: 3.7138295
• 摩尔折射率: 116.6437 cm^3
• 极化性: 44.626804 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -5.92
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4