tert-butyl N-[6-(trifluoromethyl)piperidin-3-yl]carbamate

• ChemBase编号: 244669
• 分子式: C11H19F3N2O2
• 平均质量: 268.2759696
• 单一同位素质量: 268.13986252
• SMILES: C(C1NCC(NC(=O)OC(C)(C)C)CC1)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(NC1)C(F)(F)F
• InChI: InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-7-4-5-8(15-6-7)11(12,13)14/h7-8,15H,4-6H2,1-3H3,(H,16,17)
• InChIKey: QESICAZPHLAYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[6-(trifluoromethyl)piperidin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[6-(trifluoromethyl)piperidin-3-yl]carbamate
• 别名: tert-butyl N-[6-(trifluoromethyl)piperidin-3-yl]carbamate

登记号

• PubChem SID: 164300579
• PubChem CID: 71757563

理论计算性质

• Acid pKa: 13.0277195
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9301176
• LogD (pH = 7.4): 1.9819593
• Log P: 1.9826629
• 摩尔折射率: 59.8477 cm^3
• 极化性: 23.11591 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.203

产品相关信息

• 纯度: 95%