ethyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate dihydrochloride

• ChemBase编号: 55322
• 分子式: C13H27Cl2N3O2
• 平均质量: 328.27838
• 单一同位素质量: 327.14803248
• SMILES: N1(C(=O)OCC)CCC(CN2CCNCC2)CC1.Cl.Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H25N3O2.2ClH/c1-2-18-13(17)16-7-3-12(4-8-16)11-15-9-5-14-6-10-15;;/h12,14H,2-11H2,1H3;2*1H
• InChIKey: HCARENOCWWDCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate dihydrochloride
• IUPAC传统名: ethyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate dihydrochloride
• 别名: Ethyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate dihydrochloride

登记号

• MDL号: MFCD13857430
• PubChem SID: 162060085
• PubChem CID: 56773555

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1585345
• LogD (pH = 7.4): -1.8422611
• Log P: 0.34464142
• 摩尔折射率: 71.656 cm^3
• 极化性: 28.173874 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false