4-methyl-1-(piperidin-4-yl)piperidine; trifluoroacetic acid

• ChemBase编号: 11636
• 分子式: C13H23F3N2O2
• 平均质量: 296.3291296
• 单一同位素质量: 296.17116265
• SMILES: N1(C2CCNCC2)CCC(CC1)C.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CC1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C11H22N2.C2HF3O2/c1-10-4-8-13(9-5-10)11-2-6-12-7-3-11;3-2(4,5)1(6)7/h10-12H,2-9H2,1H3;(H,6,7)
• InChIKey: LKIRVPAIUDLFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(piperidin-4-yl)piperidine; trifluoroacetic acid
• IUPAC传统名: 4-methyl-1-(piperidin-4-yl)piperidine; trifluoroacetic acid
• 别名: 4-Methyl-[1,4']bipiperidinyl trifluoroacetate

登记号

• MDL号: MFCD06800998
• PubChem SID: 160974943
• PubChem CID: 45074783

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.96307
• LogD (pH = 7.4): -2.910813
• Log P: 0.9713129
• 摩尔折射率: 56.8351 cm^3
• 极化性: 22.610828 Å^3
• 极化表面积: 15.27 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