tert-butyl 4-[(3-methylphenyl)methyl](2H8)piperazine-1-carboxylate

• ChemBase编号: 163251
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: O(C(=O)N1CCN(CC1)Cc1cccc(c1)C)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-14-6-5-7-15(12-14)13-18-8-10-19(11-9-18)16(20)21-17(2,3)4/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: WMBMUICSIFOYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(3-methylphenyl)methyl](^2H₈)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(3-methylphenyl)methyl](^2H₈)piperazine-1-carboxylate
• 别名: 4-[(3-Methylphenyl)methyl]-1-piperazinecarboxylic Acid-d8 1,1-Dimethylethyl Ester; N-tert-Butoxycarbonyl 1-(3-Methylbenzyl)piperazine-d8

登记号

• PubChem SID: 162257386
• PubChem CID: 71314358

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6574712
• LogD (pH = 7.4): 3.02726
• Log P: 3.1753287
• 摩尔折射率: 85.3924 cm^3
• 极化性: 33.20454 Å^3
• 极化表面积: 32.78 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
• 外观: Clear Oil

详细说明

Toronto Research Chemicals - B690542

Labelled Meclizine intermediate.