1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid dihydrobromide

• ChemBase编号: 284452
• 分子式: C11H22Br2N2O2
• 平均质量: 374.11258
• 单一同位素质量: 372.00480195
• SMILES: N1(C2(C(=O)O)CCCC2)CCN(CC1)C.Br.Br
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)C(=O)O.Br.Br
• InChI: InChI=1S/C11H20N2O2.2BrH/c1-12-6-8-13(9-7-12)11(10(14)15)4-2-3-5-11;;/h2-9H2,1H3,(H,14,15);2*1H
• InChIKey: MHHIAQYATUZYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid dihydrobromide
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid dihydrobromide
• 别名: 1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid dihydrobromide

登记号

• MDL号: MFCD20502150
• PubChem SID: 180669983
• PubChem CID: 54595987

理论计算性质

• Acid pKa: 1.6617885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6332022
• LogD (pH = 7.4): -1.6328716
• Log P: -1.6323435
• 摩尔折射率: 58.5758 cm^3
• 极化性: 23.102808 Å^3
• 极化表面积: 43.78 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

• 熔点: 249 - 251°C
• 疏水性(logP): 1.967

产品相关信息

• 纯度: 95%