tert-butyl (2,3,5,6-13C4)piperazine-1-carboxylate

• ChemBase编号: 162635
• 分子式: C9H18N2O2
• 平均质量: 190.22203935
• 单一同位素质量: 190.15024718
• SMILES: [13CH2]1N[13CH2][13CH2]N([13CH2]1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1[13CH2][13CH2]N[13CH2][13CH2]1)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/i4+1,5+1,6+1,7+1
• InChIKey: CWXPZXBSDSIRCS-SQLBHGNYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2,3,5,6-^1^3C₄)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2,3,5,6-^1^3C₄)piperazine-1-carboxylate
• 别名: 1-(tert-Butoxycarbonyl)piperazine-13C4; 1-(Piperazine-13C4)carboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 1-(Piperazine-13C4)carboxylate; 1-[(1,1-Dimethylethoxy)carbonyl]piperazine-13C4; 1-(Piperazine-13C4)carboxylic Acid tert-Butyl Ester; N-Boc-piperazine-13C4

登记号

• PubChem SID: 162256770
• PubChem CID: 71314169

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7141016
• LogD (pH = 7.4): -0.0012468771
• Log P: 0.55438626
• 摩尔折射率: 50.4439 cm^3
• 极化性: 20.017399 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true