N-(2-acetamidophenyl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 820423
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(c2ncc(cc2)C)(CCN(CC(=O)Nc2c(NC(=O)C)cccc2)CC1)O
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-7-8-19(22-13-15)21(28)9-11-25(12-10-21)14-20(27)24-18-6-4-3-5-17(18)23-16(2)26/h3-8,13,28H,9-12,14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: PENPZOZKDWXMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.287259
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.09509449
• LogD (pH = 7.4): 0.93207103
• Log P: 0.9880658
• 摩尔折射率: 109.9518 cm^3
• 极化性: 41.173973 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.21
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5