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

• ChemBase编号: 615321
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-26-18-7-5-4-6-16(18)12-20(25)23-10-8-15(9-11-23)17-13-19(24)22-14(2)21-17/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,22,24)
• InChIKey: UAHMQGQCVMLHAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7994428
• LogD (pH = 7.4): 2.799444
• Log P: 2.7994547
• 摩尔折射率: 100.1638 cm^3
• 极化性: 38.235886 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.96
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5