2-(4-fluorophenoxymethyl)-4-hydroxy-N-(2-oxopiperidin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 842494
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: c1(C(=O)NC2C(=O)NCCC2)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: O=C1NCCCC1NC(=O)c1cnc(nc1O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O4/c18-10-3-5-11(6-4-10)26-9-14-20-8-12(16(24)22-14)15(23)21-13-2-1-7-19-17(13)25/h3-6,8,13H,1-2,7,9H2,(H,19,25)(H,21,23)(H,20,22,24)
• InChIKey: WJQLPALBQRXHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-(2-oxopiperidin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-(2-oxopiperidin-3-yl)pyrimidine-5-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-(2-oxopiperidin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.56306
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.717652
• LogD (pH = 7.4): 1.7173663
• Log P: 1.7176557
• 摩尔折射率: 89.8845 cm^3
• 极化性: 33.617958 Å^3
• 极化表面积: 113.44 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: 6
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.82
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 5