2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 122509
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCNCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCNCC1
• InChI: InChI=1S/C14H18N4/c15-10-12-9-11-3-1-2-4-13(11)17-14(12)18-7-5-16-6-8-18/h9,16H,1-8H2
• InChIKey: JGPOSWMBBXVJTN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216862
• PubChem CID: 16394976

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8383908
• LogD (pH = 7.4): 0.7457317
• Log P: 2.1044128
• 摩尔折射率: 72.1786 cm^3
• 极化性: 27.046736 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true