tert-butyl N-[4,4-dimethyl-2-(piperidin-2-yl)pentyl]carbamate

• ChemBase编号: 274527
• 分子式: C17H34N2O2
• 平均质量: 298.46406
• 单一同位素质量: 298.26202834
• SMILES: C(=O)(NCC(CC(C)(C)C)C1NCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C1CCCCN1)CC(C)(C)C
• InChI: InChI=1S/C17H34N2O2/c1-16(2,3)11-13(14-9-7-8-10-18-14)12-19-15(20)21-17(4,5)6/h13-14,18H,7-12H2,1-6H3,(H,19,20)
• InChIKey: KIMAVXXQFVORIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[4,4-dimethyl-2-(piperidin-2-yl)pentyl]carbamate
• IUPAC传统名: tert-butyl N-[4,4-dimethyl-2-(piperidin-2-yl)pentyl]carbamate
• 别名: tert-butyl N-[4,4-dimethyl-2-(piperidin-2-yl)pentyl]carbamate

登记号

• MDL号: MFCD18838859
• PubChem SID: 164330437
• PubChem CID: 54593220

理论计算性质

• Acid pKa: 16.018436
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.19399984
• LogD (pH = 7.4): 0.5848925
• Log P: 3.4278553
• 摩尔折射率: 86.8359 cm^3
• 极化性: 34.738434 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.628

产品相关信息

• 纯度: 95%