benzyl 3-(aminomethyl)piperidine-1-carboxylate

• ChemBase编号: 90851
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(C(=O)OCc2ccccc2)CCCC(C1)CN
• Canonical SMILES: NCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2
• InChIKey: PAIJQGYSIGOWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-(aminomethyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-(aminomethyl)piperidine-1-carboxylate
• 别名: Benzyl 3-(Aminomethyl)piperidine-1-carboxylate; 3-(Aminomethyl)piperidine, N1-CBZ protected 97%; benzyl 3-(aminomethyl)piperidine-1-carboxylate

登记号

• CAS号: 315717-76-1
• MDL号: MFCD03001691
• PubChem SID: 162077560
• PubChem CID: 2756488

理论计算性质

• Log P: 1.4741633
• 摩尔折射率: 70.5965 cm^3
• 极化性: 27.752748 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5351442
• LogD (pH = 7.4): -0.82191163