2-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 120905
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: N1(CC(=O)NCc2cnccc2)CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCc1cccnc1
• InChI: InChI=1S/C12H18N4O/c17-12(10-16-6-4-13-5-7-16)15-9-11-2-1-3-14-8-11/h1-3,8,13H,4-7,9-10H2,(H,15,17)
• InChIKey: JNZBNNGFYFLBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(piperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 162215258
• PubChem CID: 28807477

理论计算性质

• Acid pKa: 15.185391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.039483
• LogD (pH = 7.4): -2.4670486
• Log P: -0.94424146
• 摩尔折射率: 66.0027 cm^3
• 极化性: 25.848408 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true