2-methyl-3-(piperidin-3-yl)pyrazine; tris(trifluoroacetic acid)

• ChemBase编号: 62140
• 分子式: C16H18F9N3O6
• 平均质量: 519.3162488
• 单一同位素质量: 519.10518929
• SMILES: c1(nccnc1C)C1CNCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1nccnc1C1CCCNC1
• InChI: InChI=1S/C10H15N3.3C2HF3O2/c1-8-10(13-6-5-12-8)9-3-2-4-11-7-9;3*3-2(4,5)1(6)7/h5-6,9,11H,2-4,7H2,1H3;3*(H,6,7)
• InChIKey: XPPZWTYJVFARJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(piperidin-3-yl)pyrazine; tris(trifluoroacetic acid)
• IUPAC传统名: 2-methyl-3-(piperidin-3-yl)pyrazine; tris(trifluoroacetic acid)
• 别名: 2-Methyl-3-piperidin-3-yl-pyrazine tris(trifluoroacetic acid salt)

登记号

• MDL号: MFCD21605796
• PubChem SID: 162027879
• PubChem CID: 71298550

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1263077
• LogD (pH = 7.4): -2.1107416
• Log P: 0.060126647
• 摩尔折射率: 51.2048 cm^3
• 极化性: 20.227484 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false