5-{4-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 714456
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cn(nc3)C)CC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C26H28N4O4/c1-29-16-18(15-27-29)17-30-11-9-26(32,10-12-30)20-7-8-22-19(13-20)14-24(34-22)25(31)28-21-5-3-4-6-23(21)33-2/h3-8,13-16,32H,9-12,17H2,1-2H3,(H,28,31)
• InChIKey: JXZVSBVESIZHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12724578
• LogD (pH = 7.4): 1.6347408
• Log P: 2.3221421
• 摩尔折射率: 142.4459 cm^3
• 极化性: 50.46215 Å^3
• 极化表面积: 92.76 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: 7
• 质子供体: 2
• Log P: 1.6
• LOG S: -5.19
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 5