1-(piperazin-1-yl)cyclohexane-1-carboxamide dihydrochloride

• ChemBase编号: 273405
• 分子式: C11H23Cl2N3O
• 平均质量: 284.22582
• 单一同位素质量: 283.12181773
• SMILES: C1(N2CCNCC2)(C(=O)N)CCCCC1.Cl.Cl
• Canonical SMILES: NC(=O)C1(CCCCC1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H21N3O.2ClH/c12-10(15)11(4-2-1-3-5-11)14-8-6-13-7-9-14;;/h13H,1-9H2,(H2,12,15);2*1H
• InChIKey: LATISIIDFWGTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperazin-1-yl)cyclohexane-1-carboxamide dihydrochloride
• IUPAC传统名: 1-(piperazin-1-yl)cyclohexane-1-carboxamide dihydrochloride
• 别名: 1-(piperazin-1-yl)cyclohexane-1-carboxamide dihydrochloride

登记号

• MDL号: MFCD18785471
• PubChem SID: 164329315
• PubChem CID: 22314769

理论计算性质

• Acid pKa: 16.403051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7949636
• LogD (pH = 7.4): -1.2849414
• Log P: 0.3526995
• 摩尔折射率: 59.7043 cm^3
• 极化性: 23.793373 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.607

产品相关信息

• 纯度: 95%