N-(4-chlorophenyl)-4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 81768
• 分子式: C19H17Cl2N5O
• 平均质量: 402.27718
• 单一同位素质量: 401.08101555
• SMILES: n1c(c(nc2c1cccc2)Cl)N1CCN(C(=O)Nc2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)N1CCN(CC1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C19H17Cl2N5O/c20-13-5-7-14(8-6-13)22-19(27)26-11-9-25(10-12-26)18-17(21)23-15-3-1-2-4-16(15)24-18/h1-8H,9-12H2,(H,22,27)
• InChIKey: JQTJFVLXWTUUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-chlorophenyl)-4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxamide
• 别名: N-(4-chlorophenyl)-4-(3-chloroquinoxalin-2-yl)tetrahydropyrazine-1(2H)-carboxamide

登记号

• MDL号: MFCD02089653
• PubChem SID: 162068887
• PubChem CID: 2777738

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 4.4114604
• LogD (pH = 7.4): 4.4115577
• Log P: 4.411559
• 摩尔折射率: 108.3165 cm^3
• 极化性: 41.412144 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.372316
• 质子受体: 4