tert-butyl 4-(2-cyanoethoxy)piperidine-1-carboxylate

• ChemBase编号: 78620
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)OCCC#N
• Canonical SMILES: N#CCCOC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-8-5-11(6-9-15)17-10-4-7-14/h11H,4-6,8-10H2,1-3H3
• InChIKey: ADKFQHPGFASCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-cyanoethoxy)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-cyanoethoxy)piperidine-1-carboxylate
• 别名: tert-butyl 4-(2-cyanoethoxy)piperidine-1-carboxylate

登记号

• MDL号: MFCD00816603
• PubChem SID: 162043383
• PubChem CID: 2774055

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8244456
• LogD (pH = 7.4): 0.8244456
• Log P: 0.8244456
• 摩尔折射率: 67.9273 cm^3
• 极化性: 26.418438 Å^3
• 极化表面积: 62.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true