1-[4-(3-chloroquinoxalin-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 81761
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1c(c(nc2ccccc12)Cl)N1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCN(CC1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C17H21ClN4O/c1-17(2,3)16(23)22-10-8-21(9-11-22)15-14(18)19-12-6-4-5-7-13(12)20-15/h4-7H,8-11H2,1-3H3
• InChIKey: LWIQLURPLHTKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloroquinoxalin-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[4-(3-chloroquinoxalin-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• 别名: 1-[4-(3-chloroquinoxalin-2-yl)piperazino]-2,2-dimethylpropan-1-one

登记号

• MDL号: MFCD01935273
• PubChem SID: 162068880
• PubChem CID: 2777726

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6992517
• LogD (pH = 7.4): 3.6993506
• Log P: 3.699352
• 摩尔折射率: 92.0823 cm^3
• 极化性: 36.186058 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true