4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 127960
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: c1ccc(cc1)Oc1cccc(c1)CN1CCN(CC1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)Oc1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2
• InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: 4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
• 别名: JZL195

登记号

• PubChem SID: 162222276
• PubChem CID: 46232606
• Chemspider ID: 24655100
• 维基百科标题: JZL195

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7928207
• LogD (pH = 7.4): 4.6684575
• Log P: 4.706177
• 摩尔折射率: 119.8887 cm^3
• 极化性: 45.835148 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true