1-methanesulfonylpiperidin-3-amine; trifluoroacetic acid

• ChemBase编号: 174256
• 分子式: C8H15F3N2O4S
• 平均质量: 292.2759096
• 单一同位素质量: 292.07046263
• SMILES: C1(CCCN(C1)S(=O)(=O)C)N.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C6H14N2O2S.C2HF3O2/c1-11(9,10)8-4-2-3-6(7)5-8;3-2(4,5)1(6)7/h6H,2-5,7H2,1H3;(H,6,7)
• InChIKey: ZFIKCKANJFHZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonylpiperidin-3-amine; trifluoroacetic acid
• IUPAC传统名: 1-methanesulfonylpiperidin-3-amine; trifluoroacetic acid
• 别名: 1-(Methylsulfonyl)-3-piperidinamine 2,2,2-Trifluoroacetate; 1-(Methylsulfonyl)piperidin-3-amine Trifluoroacetate; 1-(Methylsulfonyl)-3-piperidinamine Trifluoroacetate

登记号

• CAS号: 1262309-99-8
• PubChem SID: 164230166
• PubChem CID: 71750558

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.39548
• LogD (pH = 7.4): -3.3725832
• Log P: -1.4193166
• 摩尔折射率: 43.0213 cm^3
• 极化性: 17.934917 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326605

A pyridine derivative used in the the preparation of pharmaceutical compounds such as inhibitors of kinases for treating cancer.