1-(2-amino-5-methylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 765488
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: n1c(N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4O/c1-11-10-22-15(21)23-14(11)24-7-5-16(25,6-8-24)12-3-2-4-13(9-12)17(18,19)20/h2-4,9-10,25H,5-8H2,1H3,(H2,21,22,23)
• InChIKey: AUPSSEQHRXDDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-methylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2-amino-5-methylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-amino-5-methylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.930026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7202753
• LogD (pH = 7.4): 2.7923212
• Log P: 2.9596682
• 摩尔折射率: 91.3522 cm^3
• 极化性: 32.37325 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.38
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3