tert-butyl N-[2-(piperidin-3-yl)ethyl]carbamate

• ChemBase编号: 34642
• 分子式: C12H24N2O2
• 平均质量: 228.33116
• 单一同位素质量: 228.18377802
• SMILES: C1CNCC(C1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC1CCCNC1
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-10-5-4-7-13-9-10/h10,13H,4-9H2,1-3H3,(H,14,15)
• InChIKey: XQIKKZRRQGXGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(piperidin-3-yl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(piperidin-3-yl)ethyl]carbamate
• 别名: tert-Butyl 2-piperidin-3-ylethylcarbamate; tert-Butyl (2-piperidin-3-ylethyl)carbamate; tert-butyl (2-piperidin-3-ylethyl)carbamate; tert-butyl 2-(piperidin-3-yl)ethylcarbamate

登记号

• CAS号: 215305-98-9
• MDL号: MFCD01318364
• PubChem SID: 160997949
• PubChem CID: 4362805

理论计算性质

• Acid pKa: 16.092075
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.8112794
• LogD (pH = 7.4): -1.244364
• Log P: 1.4155661
• 摩尔折射率: 64.3672 cm^3
• 极化性: 25.531202 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H24N2O2

详细说明

Sigma Aldrich - CBR00425

Other Notes
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