benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate

• ChemBase编号: 92554
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)CNC
• Canonical SMILES: CNCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-16-11-13-7-9-17(10-8-13)15(18)19-12-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3
• InChIKey: PIHPTZDHTMZDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate
• 别名: benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate; Benzyl 4-[(methylamino)methyl]piperidine-1-carboxylate; 4-[(Methylamino)methyl]piperidine, N1-CBZ protected 95%; Benzyl 4-((MethylaMino)Methyl)piperidine-1-carboxylate

登记号

• CAS号: 876316-35-7
• MDL号: MFCD08271878
• PubChem SID: 162079252
• PubChem CID: 18525702

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3665794
• LogD (pH = 7.4): -0.9150435
• Log P: 1.865187
• 摩尔折射率: 75.4699 cm^3
• 极化性: 29.59492 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive/Toxic

产品相关信息

• 纯度: 95%; 97%