4-(3-chloroquinoxalin-2-yl)-N-phenylpiperazine-1-carboxamide

• ChemBase编号: 81762
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: n1c(c(nc2ccccc12)Cl)N1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2ccccc2nc1Cl)Nc1ccccc1
• InChI: InChI=1S/C19H18ClN5O/c20-17-18(23-16-9-5-4-8-15(16)22-17)24-10-12-25(13-11-24)19(26)21-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,26)
• InChIKey: HCVNOYJRYAJBAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935279
• PubChem SID: 162068881
• PubChem CID: 2777728

理论计算性质

• Acid pKa: 13.408961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8074155
• LogD (pH = 7.4): 3.8075128
• Log P: 3.8075144
• 摩尔折射率: 103.5117 cm^3
• 极化性: 39.53826 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