tert-butyl N-(1-benzyl-2,3,5,6-tetramethylpiperidin-4-yl)carbamate

• ChemBase编号: 275558
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(C(C(C(C1C)C)NC(=O)OC(C)(C)C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1C(C)C(C)N(C(C1C)C)Cc1ccccc1
• InChI: InChI=1S/C21H34N2O2/c1-14-16(3)23(13-18-11-9-8-10-12-18)17(4)15(2)19(14)22-20(24)25-21(5,6)7/h8-12,14-17,19H,13H2,1-7H3,(H,22,24)
• InChIKey: YASBDTKCNDHYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(1-benzyl-2,3,5,6-tetramethylpiperidin-4-yl)carbamate
• IUPAC传统名: tert-butyl N-(1-benzyl-2,3,5,6-tetramethylpiperidin-4-yl)carbamate
• 别名: tert-butyl N-(1-benzyl-2,3,5,6-tetramethylpiperidin-4-yl)carbamate

登记号

• MDL号: MFCD19381883
• PubChem SID: 164331468
• PubChem CID: 54593729

理论计算性质

• Acid pKa: 15.188916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9969741
• LogD (pH = 7.4): 2.1845074
• Log P: 4.4097147
• 摩尔折射率: 102.5259 cm^3
• 极化性: 40.658447 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

理化性质

• 疏水性(logP): 5.001

产品相关信息

• 纯度: 95%