2-(piperazin-1-yl)-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide dihydrochloride

• ChemBase编号: 55243
• 分子式: C15H22Cl2N6O
• 平均质量: 373.28078
• 单一同位素质量: 372.12321471
• SMILES: n1cnn(c1)Cc1ccc(NC(=O)CN2CCNCC2)cc1.Cl.Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1ncnc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C15H20N6O.2ClH/c22-15(10-20-7-5-16-6-8-20)19-14-3-1-13(2-4-14)9-21-12-17-11-18-21;;/h1-4,11-12,16H,5-10H2,(H,19,22);2*1H
• InChIKey: RUCJMEMEINNBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide dihydrochloride
• IUPAC传统名: 2-(piperazin-1-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide dihydrochloride
• 别名: 2-Piperazin-1-yl-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide dihydrochloride

登记号

• MDL号: MFCD13248761
• PubChem SID: 162060006
• PubChem CID: 56773509

理论计算性质

• LogD (pH = 5.5): -2.988685
• LogD (pH = 7.4): -1.4874569
• Log P: 0.032339845
• 摩尔折射率: 97.7955 cm^3
• 极化性: 32.18152 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.562393
• 质子受体: 5
• 质子供体: 2

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false