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

• ChemBase编号: 275581
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(NC(=O)OC(C)(C)C)C(C(C1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CN(CC(C1C)C)Cc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c1-14-11-21(12-16-9-7-6-8-10-16)13-17(15(14)2)20-18(22)23-19(3,4)5/h6-10,14-15,17H,11-13H2,1-5H3,(H,20,22)
• InChIKey: RFSKETHKTZEBGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19381905
• PubChem SID: 164331491
• PubChem CID: 22474701

理论计算性质

• Acid pKa: 14.914529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8930611
• LogD (pH = 7.4): 2.6358595
• Log P: 3.8052664
• 摩尔折射率: 93.5779 cm^3
• 极化性: 36.969967 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): 4.83

产品相关信息

• 纯度: 95%