6-oxo-N-(3-phenoxyphenyl)piperazine-2-carboxamide

• ChemBase编号: 484351
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1C(C(=O)Nc2cc(Oc3ccccc3)ccc2)CNCC1=O
• Canonical SMILES: O=C1CNCC(N1)C(=O)Nc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C17H17N3O3/c21-16-11-18-10-15(20-16)17(22)19-12-5-4-8-14(9-12)23-13-6-2-1-3-7-13/h1-9,15,18H,10-11H2,(H,19,22)(H,20,21)
• InChIKey: OAWYMGLNWLGQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(3-phenoxyphenyl)piperazine-2-carboxamide
• IUPAC传统名: 6-oxo-N-(3-phenoxyphenyl)piperazine-2-carboxamide
• 别名: 6-oxo-N-(3-phenoxyphenyl)piperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.548116
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2578149
• LogD (pH = 7.4): 1.1181813
• Log P: 1.154842
• 摩尔折射率: 85.8759 cm^3
• 极化性: 33.069584 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.66
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4