5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 765710
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(c(nn(c1)C)C)CN1CCC(c2cc3cc(oc3cc2)C(=O)Nc2c(OC)cccc2)(CC1)O
• Canonical SMILES: COc1ccccc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cn(nc1C)C
• InChI: InChI=1S/C27H30N4O4/c1-18-20(16-30(2)29-18)17-31-12-10-27(33,11-13-31)21-8-9-23-19(14-21)15-25(35-23)26(32)28-22-6-4-5-7-24(22)34-3/h4-9,14-16,33H,10-13,17H2,1-3H3,(H,28,32)
• InChIKey: AVHRLWPPFJPJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-4-piperidinyl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16857642
• LogD (pH = 7.4): 1.6055583
• Log P: 2.4535122
• 摩尔折射率: 147.0374 cm^3
• 极化性: 52.22359 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: 1.77
• LOG S: -5.67
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 5