tert-butyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 162636
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7H,8-11,13H2,1-3H3
• InChIKey: ZAECAOSXCPXBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate
• 别名: 4-[(4-Cyanophenyl)methyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-(4-t-Boc-piperaz-1-yl-methyl)benzonitrile; 1-Boc-4-(4-Cyanobenzyl)piperazine; tert-Butyl 4-(4-cyanobenzyl)piperazine-1-carboxylate

登记号

• CAS号: 849237-14-5
• MDL号: MFCD08460357
• PubChem SID: 162256771
• PubChem CID: 18382257

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5880677
• LogD (pH = 7.4): 2.478681
• Log P: 2.5180035
• 摩尔折射率: 86.0728 cm^3
• 极化性: 33.267704 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 117-118°C

产品相关信息

• 纯度: 95+%; 98%