ethyl 4-(5-methyl-2-phenyl-1H-imidazole-4-amido)piperidine-1-carboxylate

• ChemBase编号: 482905
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-3-26-19(25)23-11-9-15(10-12-23)21-18(24)16-13(2)20-17(22-16)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: PYZRDOPYSPNALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-methyl-2-phenyl-1H-imidazole-4-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-methyl-2-phenyl-1H-imidazole-4-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.61493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7627523
• LogD (pH = 7.4): 1.7666789
• Log P: 1.7690736
• 摩尔折射率: 108.9617 cm^3
• 极化性: 37.92686 Å^3
• 极化表面积: 87.32 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: 2.55
• LOG S: -3.98
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5