1-(2-amino-6-methoxypyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 783318
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n1c(N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-26-14-10-13(22-15(21)23-14)24-7-5-16(25,6-8-24)11-3-2-4-12(9-11)17(18,19)20/h2-4,9-10,25H,5-8H2,1H3,(H2,21,22,23)
• InChIKey: FEONLSUHSMNARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methoxypyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2-amino-6-methoxypyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-amino-6-methoxy-4-pyrimidinyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.928486
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.559765
• LogD (pH = 7.4): 2.7625203
• Log P: 2.883033
• 摩尔折射率: 93.0877 cm^3
• 极化性: 33.191216 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4