2,2,2-trifluoroethyl N-[2-(2-methylpiperidin-1-yl)ethyl]carbamate

• ChemBase编号: 264703
• 分子式: C11H19F3N2O2
• 平均质量: 268.2759696
• 单一同位素质量: 268.13986252
• SMILES: C(COC(=O)NCCN1C(C)CCCC1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCN1CCCCC1C
• InChI: InChI=1S/C11H19F3N2O2/c1-9-4-2-3-6-16(9)7-5-15-10(17)18-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
• InChIKey: GYMHSESFPTUKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[2-(2-methylpiperidin-1-yl)ethyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[2-(2-methylpiperidin-1-yl)ethyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[2-(2-methylpiperidin-1-yl)ethyl]carbamate

登记号

• MDL号: MFCD17480348
• PubChem SID: 164320613
• PubChem CID: 50987791

理论计算性质

• Acid pKa: 12.376234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.85544187
• LogD (pH = 7.4): 0.888139
• Log P: 2.0533607
• 摩尔折射率: 61.0162 cm^3
• 极化性: 23.116127 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.628

产品相关信息

• 纯度: 95%