tert-butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate

• ChemBase编号: 77196
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(CCN(c2c(cccc2)CO)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1ccccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h4-7,19H,8-12H2,1-3H3
• InChIKey: MQZUQGHXDLMAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate
• 别名: tert-butyl 4-[2-(hydroxymethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate; 4-[2-(Hydroxymethyl)phenyl]piperazine, N1-BOC protected

登记号

• CAS号: 179250-28-3
• MDL号: MFCD06657282
• PubChem SID: 162042069
• PubChem CID: 7127802

理论计算性质

• Acid pKa: 14.966585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0609121
• LogD (pH = 7.4): 2.0612009
• Log P: 2.0612047
• 摩尔折射率: 83.053 cm^3
• 极化性: 31.675247 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%