tert-butyl 4-[2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine-1-carboxylate dihydrochloride

• ChemBase编号: 283147
• 分子式: C15H28Cl2N4O3
• 平均质量: 383.31382
• 单一同位素质量: 382.15384614
• SMILES: c1(cn(nc1)C)C(CN1CCN(C(=O)OC(C)(C)C)CC1)O.Cl.Cl
• Canonical SMILES: O=C(N1CCN(CC1)CC(c1cnn(c1)C)O)OC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C15H26N4O3.2ClH/c1-15(2,3)22-14(21)19-7-5-18(6-8-19)11-13(20)12-9-16-17(4)10-12;;/h9-10,13,20H,5-8,11H2,1-4H3;2*1H
• InChIKey: GZARREQZWJCFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine-1-carboxylate dihydrochloride
• IUPAC传统名: tert-butyl 4-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxylate dihydrochloride
• 别名: tert-butyl 4-[2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine-1-carboxylate dihydrochloride

登记号

• MDL号: MFCD20441750
• PubChem SID: 180668678
• PubChem CID: 54595636

理论计算性质

• Acid pKa: 13.795337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31445915
• LogD (pH = 7.4): 0.43318406
• Log P: 0.4594324
• 摩尔折射率: 95.2171 cm^3
• 极化性: 32.50213 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.259

产品相关信息

• 纯度: 95%