tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805881
• 分子式: C16H22Cl2N2O2
• 平均质量: 345.26408
• 单一同位素质量: 344.10583331
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C[C@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-7-6-19-13(10-20)8-11-4-5-12(17)9-14(11)18/h4-5,9,13,19H,6-8,10H2,1-3H3/t13-/m1/s1
• InChIKey: MTFMIUHJTVVCRD-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxylate
• 别名: (R)-3-(2,4-DICHLORO-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): 1.9342488
• LogD (pH = 7.4): 3.5265737
• Log P: 3.835377
• 摩尔折射率: 89.0913 cm^3
• 极化性: 35.209457 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%