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

• ChemBase编号: 805939
• 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)Cc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-13-9-14(2)17(15(3)10-13)11-16-12-21(8-7-20-16)18(22)23-19(4,5)6/h9-10,16,20H,7-8,11-12H2,1-6H3
• InChIKey: ZXYBOHAOFLGVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
• 别名: 3-(2,4,6-TRIMETHYL-BENZYL)-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): 2.0554059
• LogD (pH = 7.4): 3.7291617
• Log P: 4.167552
• 摩尔折射率: 94.6053 cm^3
• 极化性: 36.737106 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%