tert-butyl 4-[(oxolan-2-ylmethyl)amino]piperidine-1-carboxylate

• ChemBase编号: 282424
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: C(=O)(N1CCC(NCC2OCCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)NCC1CCCO1)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-8-6-12(7-9-17)16-11-13-5-4-10-19-13/h12-13,16H,4-11H2,1-3H3
• InChIKey: CBVNVTOWVGDXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(oxolan-2-ylmethyl)amino]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(oxolan-2-ylmethyl)amino]piperidine-1-carboxylate
• 别名: tert-butyl 4-[(oxolan-2-ylmethyl)amino]piperidine-1-carboxylate

登记号

• MDL号: MFCD12493305
• PubChem SID: 180667955
• PubChem CID: 43652158

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0642676
• LogD (pH = 7.4): -1.3325784
• Log P: 1.1526618
• 摩尔折射率: 78.0996 cm^3
• 极化性: 31.029112 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.746

产品相关信息

• 纯度: 95%