4-(piperidin-4-yl)morpholine; trifluoroacetic acid

• ChemBase编号: 11638
• 分子式: C11H19F3N2O3
• 平均质量: 284.2753696
• 单一同位素质量: 284.13477714
• SMILES: N1(C2CCNCC2)CCOCC1.O=C(C(F)(F)F)O
• Canonical SMILES: N1CCC(CC1)N1CCOCC1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C9H18N2O.C2HF3O2/c1-3-10-4-2-9(1)11-5-7-12-8-6-11;3-2(4,5)1(6)7/h9-10H,1-8H2;(H,6,7)
• InChIKey: NVOBWSNMRLIOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-4-yl)morpholine; trifluoroacetic acid
• IUPAC传统名: 4-(piperidin-4-yl)morpholine; trifluoroacetic acid
• 别名: 4-Piperidin-4-yl-morpholine trifluoroacetate

登记号

• CAS号: 436099-97-7
• MDL号: MFCD06801222
• PubChem SID: 160974945
• PubChem CID: 45074785

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6435723
• LogD (pH = 7.4): -3.1279662
• Log P: -0.3845728
• 摩尔折射率: 49.219 cm^3
• 极化性: 19.593437 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false