tert-butyl N-methyl-N-(piperidin-3-ylmethyl)carbamate

• ChemBase编号: 15771
• 分子式: C12H24N2O2
• 平均质量: 228.33116
• 单一同位素质量: 228.18377802
• SMILES: N1CC(CCC1)CN(C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(N(CC1CCCNC1)C)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14(4)9-10-6-5-7-13-8-10/h10,13H,5-9H2,1-4H3
• InChIKey: HQZPRFQKDGVCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-methyl-N-(piperidin-3-ylmethyl)carbamate
• IUPAC传统名: tert-butyl N-methyl-N-(piperidin-3-ylmethyl)carbamate
• 别名: tert-butyl methyl(3-piperidinylmethyl)carbamate; tert-Butyl methyl(piperidin-3-ylmethyl)-carbamate; tert-butyl N-methyl-N-(piperidin-3-ylmethyl)carbamate; [3-(N-Methyl)aminomethyl, N-BOC protected]piperidine

登记号

• CAS号: 169750-76-9
• MDL号: MFCD06800386
• PubChem SID: 160979078
• PubChem CID: 23004744

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9916598
• LogD (pH = 7.4): -1.4466891
• Log P: 1.2362303
• 摩尔折射率: 64.5641 cm^3
• 极化性: 25.531202 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

理化性质

• 疏水性(logP): 1.906

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%