tert-butyl 4-[(benzylamino)methyl]piperidine-1-carboxylate

• ChemBase编号: 811798
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)CNCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CNCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)20-11-9-16(10-12-20)14-19-13-15-7-5-4-6-8-15/h4-8,16,19H,9-14H2,1-3H3
• InChIKey: DRTNNOZETCFVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(benzylamino)methyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(benzylamino)methyl]piperidine-1-carboxylate
• 别名: TERT-BUTYL 4-[(BENZYLAMINO)METHYL]PIPERIDINE-1-CARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.28708422
• LogD (pH = 7.4): 0.5690636
• Log P: 2.9191465
• 摩尔折射率: 89.2755 cm^3
• 极化性: 35.126163 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%