tert-butyl 3-(4-tert-butylphenyl)piperazine-1-carboxylate

• ChemBase编号: 805391
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCNC(C1)c1ccc(cc1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-18(2,3)15-9-7-14(8-10-15)16-13-21(12-11-20-16)17(22)23-19(4,5)6/h7-10,16,20H,11-13H2,1-6H3
• InChIKey: YIWWHBLNPHYESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(4-tert-butylphenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(4-tert-butylphenyl)piperazine-1-carboxylate
• 别名: 3-(4-TERT-BUTYL-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1660013
• LogD (pH = 7.4): 3.6625764
• Log P: 3.8836827
• 摩尔折射率: 93.3926 cm^3
• 极化性: 36.88832 Å^3
• 极化表面积: 41.57 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: 98%