2-[4-(2-chloroacetyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 122510
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C16H19ClN4O/c17-10-15(22)20-5-7-21(8-6-20)16-13(11-18)9-12-3-1-2-4-14(12)19-16/h9H,1-8,10H2
• InChIKey: KKLSYFAVHHDVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-chloroacetyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[4-(2-chloroacetyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-(4-(2-chloroacetyl)piperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

登记号

• PubChem SID: 162216863
• PubChem CID: 16394977

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.245924
• LogD (pH = 7.4): 2.2516258
• Log P: 2.251699
• 摩尔折射率: 86.4977 cm^3
• 极化性: 32.274296 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true