tert-butyl 3-(2,4,6-trimethylphenyl)piperazine-1-carboxylate

• ChemBase编号: 805588
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-12-9-13(2)16(14(3)10-12)15-11-20(8-7-19-15)17(21)22-18(4,5)6/h9-10,15,19H,7-8,11H2,1-6H3
• InChIKey: OWGVZERDCWLNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(2,4,6-trimethylphenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(2,4,6-trimethylphenyl)piperazine-1-carboxylate
• 别名: 3-(2,4,6-TRIMETHYL-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): 2.0353112
• LogD (pH = 7.4): 3.5999944
• Log P: 3.8788905
• 摩尔折射率: 89.8503 cm^3
• 极化性: 34.891422 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%