[1-(4-aminopyrimidin-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 758938
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: n1c(N2CCC(Cc3c(C(F)(F)F)cccc3)(CC2)CO)nccc1N
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)N)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)14-4-2-1-3-13(14)11-17(12-26)6-9-25(10-7-17)16-23-8-5-15(22)24-16/h1-5,8,26H,6-7,9-12H2,(H2,22,23,24)
• InChIKey: GAWTULXALKQBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-aminopyrimidin-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-aminopyrimidin-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(4-aminopyrimidin-2-yl)-4-[2-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9503963
• LogD (pH = 7.4): 3.0264456
• Log P: 3.2149792
• 摩尔折射率: 95.7209 cm^3
• 极化性: 34.197998 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.02
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5