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

• ChemBase编号: 275591
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(C(NC(=O)OC(C)(C)C)C(C(C1)C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1C(C)N(CC(C1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H32N2O2/c1-14-12-22(13-17-10-8-7-9-11-17)16(3)18(15(14)2)21-19(23)24-20(4,5)6/h7-11,14-16,18H,12-13H2,1-6H3,(H,21,23)
• InChIKey: XQHWJVYZQCZBNX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19381914
• PubChem SID: 164331501
• PubChem CID: 54593757

理论计算性质

• Acid pKa: 14.8774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1311069
• LogD (pH = 7.4): 2.8045402
• Log P: 4.2218413
• 摩尔折射率: 97.9967 cm^3
• 极化性: 38.814083 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): 5.349

产品相关信息

• 纯度: 95%