N-(4-chloro-3-nitrophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide

• ChemBase编号: 86272
• 分子式: C18H19ClN4O4
• 平均质量: 390.82086
• 单一同位素质量: 390.10948279
• SMILES: [N+](=O)(c1cc(ccc1Cl)NC(=O)N1CCN(c2ccccc2OC)CC1)[O-]
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C18H19ClN4O4/c1-27-17-5-3-2-4-15(17)21-8-10-22(11-9-21)18(24)20-13-6-7-14(19)16(12-13)23(25)26/h2-7,12H,8-11H2,1H3,(H,20,24)
• InChIKey: BWKJABILNHJQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-nitrophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-nitrophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
• 别名: N-(4-Chloro-3-nitrophenyl)-4-(2-methoxyphenyl)tetrahydropyrazine-1(2H)-carboxamide; N-(4-Chloro-3-nitrophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide

登记号

• MDL号: MFCD01567177
• PubChem SID: 162073388
• PubChem CID: 2798302

理论计算性质

• Acid pKa: 12.821287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4491346
• LogD (pH = 7.4): 3.4493558
• Log P: 3.4493601
• 摩尔折射率: 104.5324 cm^3
• 极化性: 38.23881 Å^3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true