1-[(4-acetamidophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 864089
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C26H28N4O3/c1-19(31)28-21-12-10-20(11-13-21)18-30-16-6-5-9-24(30)26(32)29-22-14-15-25(27-17-22)33-23-7-3-2-4-8-23/h2-4,7-8,10-15,17,24H,5-6,9,16,18H2,1H3,(H,28,31)(H,29,32)
• InChIKey: AOPLDTRJAXAWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-acetamidophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(4-acetamidophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[4-(acetylamino)benzyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.35716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4385095
• LogD (pH = 7.4): 3.841019
• Log P: 4.004033
• 摩尔折射率: 130.1103 cm^3
• 极化性: 49.116783 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.08
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7