tert-butyl 4-(cyclooctylamino)piperidine-1-carboxylate

• ChemBase编号: 812001
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)NC1CCCCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)NC1CCCCCCC1)OC(C)(C)C
• InChI: InChI=1S/C18H34N2O2/c1-18(2,3)22-17(21)20-13-11-16(12-14-20)19-15-9-7-5-4-6-8-10-15/h15-16,19H,4-14H2,1-3H3
• InChIKey: SAIBMNAATRKEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(cyclooctylamino)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(cyclooctylamino)piperidine-1-carboxylate
• 别名: 1-BOC-4-CYCLOOCTYLAMINO-PIPERIDINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18363366
• LogD (pH = 7.4): 0.37981883
• Log P: 3.4224806
• 摩尔折射率: 90.0611 cm^3
• 极化性: 35.850773 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

产品相关信息

• 纯度: 98%