tert-butyl 4-(aminomethyl)-4-(piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 282497
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: C(=O)(N1CCC(N2CCCCC2)(CC1)CN)OC(C)(C)C
• Canonical SMILES: NCC1(CCN(CC1)C(=O)OC(C)(C)C)N1CCCCC1
• InChI: InChI=1S/C16H31N3O2/c1-15(2,3)21-14(20)18-11-7-16(13-17,8-12-18)19-9-5-4-6-10-19/h4-13,17H2,1-3H3
• InChIKey: HZAMBLUOCMEGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(aminomethyl)-4-(piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(aminomethyl)-4-(piperidin-1-yl)piperidine-1-carboxylate
• 别名: tert-butyl 4-(aminomethyl)-4-(piperidin-1-yl)piperidine-1-carboxylate

登记号

• MDL号: MFCD18089615
• PubChem SID: 180668028
• PubChem CID: 50986424

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5079234
• LogD (pH = 7.4): -1.0953888
• Log P: 1.0942718
• 摩尔折射率: 85.121 cm^3
• 极化性: 33.694153 Å^3
• 极化表面积: 58.8 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): 2.328

产品相关信息

• 纯度: 95%