benzyl 4-(aminomethyl)piperidine-1-carboxylate

• ChemBase编号: 92530
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11,15H2
• InChIKey: ABJVEAFRFGTATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(aminomethyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-(aminomethyl)piperidine-1-carboxylate
• 别名: benzyl 4-(aminomethyl)tetrahydro-1(2H)-pyridinecarboxylate; Benzyl 4-(aminomethyl)tetrahydro-1(2H)-pyridinecarboxylate; 4-(Aminomethyl)piperidine, N-CBZ protected 97%

登记号

• CAS号: 157023-34-2
• MDL号: MFCD03001690
• PubChem SID: 162079228
• PubChem CID: 21955499

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5829588
• LogD (pH = 7.4): -0.9704699
• Log P: 1.4326066
• 摩尔折射率: 70.6953 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

分子性质

产品相关信息

• 纯度: 97%