2-(piperazin-1-yl)-N-(pyridin-2-yl)acetamide dihydrate trihydrochloride

• ChemBase编号: 73905
• 分子式: C11H23Cl3N4O3
• 平均质量: 365.68432
• 单一同位素质量: 364.08357366
• SMILES: n1c(cccc1)NC(=O)CN1CCNCC1.Cl.Cl.Cl.O.O
• Canonical SMILES: O=C(Nc1ccccn1)CN1CCNCC1.O.O.Cl.Cl.Cl
• InChI: InChI=1S/C11H16N4O.3ClH.2H2O/c16-11(9-15-7-5-12-6-8-15)14-10-3-1-2-4-13-10;;;;;/h1-4,12H,5-9H2,(H,13,14,16);3*1H;2*1H2
• InChIKey: XKDIMFGXFMTPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-N-(pyridin-2-yl)acetamide dihydrate trihydrochloride
• IUPAC传统名: 2-(piperazin-1-yl)-N-(pyridin-2-yl)acetamide dihydrate trihydrochloride
• 别名: 1-[(Pyridin-2-ylcarbamoyl)methyl]piperazine dihydrate trihydrochloride; 2-(Piperazin-1-yl)-N-(pyridin-2-yl)acetamide dihydrate trihydrochloride 97%

登记号

• MDL号: MFCD03412126
• PubChem SID: 162038824
• PubChem CID: 2737188

理论计算性质

• Acid pKa: 11.835794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0785146
• LogD (pH = 7.4): -1.5753148
• Log P: -0.056688584
• 摩尔折射率: 63.262 cm^3
• 极化性: 24.003124 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant