tert-butyl 4-{[3-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 77194
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)OC(C)(C)C)CCN(Cc2cccc(c2)CO)CC1
• Canonical SMILES: OCc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,20H,7-10,12-13H2,1-3H3
• InChIKey: SVXAVOKCPICEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{[3-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{[3-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate
• 别名: tert-butyl 4-[3-(hydroxymethyl)benzyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[3-(hydroxymethyl)benzyl]piperazine-1-carboxylate; 3-(Piperazin-4-yl)methylbenzyl alcohol, N1-BOC protected 95%

登记号

• CAS号: 500013-39-8
• MDL号: MFCD06797468
• PubChem SID: 162042068
• PubChem CID: 2795523

理论计算性质

• LogD (pH = 7.4): 1.8195604
• Log P: 1.8945575
• 摩尔折射率: 87.1671 cm^3
• 极化性: 33.893894 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.988761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.693074

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%