2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 641425
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C20H25FN4O2/c1-13-22-17(12-18(26)23-13)14-8-10-25(11-9-14)20(27)19(24(2)3)15-6-4-5-7-16(15)21/h4-7,12,14,19H,8-11H2,1-3H3,(H,22,23,26)
• InChIKey: VETGQHSKDQEXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(dimethylamino)(2-fluorophenyl)acetyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.001008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.904884
• LogD (pH = 7.4): 2.7435014
• Log P: 2.7775242
• 摩尔折射率: 102.2334 cm^3
• 极化性: 38.7562 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4