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

• ChemBase编号: 569603
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)O
• InChI: InChI=1S/C18H20FN3O3/c1-11-20-15(10-16(23)21-11)12-6-8-22(9-7-12)18(25)17(24)13-2-4-14(19)5-3-13/h2-5,10,12,17,24H,6-9H2,1H3,(H,20,21,23)
• InChIKey: IASGHAPMRLMSMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.859265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0846999
• LogD (pH = 7.4): 2.0846968
• Log P: 2.0847118
• 摩尔折射率: 90.5066 cm^3
• 极化性: 34.214966 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3