2-(4-fluorophenoxymethyl)-5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 761551
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: C(=O)(c1c(nc(nc1)COc1ccc(F)cc1)O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cnc(nc1O)COc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O4/c19-12-4-6-14(7-5-12)26-11-16-20-9-15(17(24)21-16)18(25)22-8-2-1-3-13(22)10-23/h4-7,9,13,23H,1-3,8,10-11H2,(H,20,21,24)
• InChIKey: QOJZMLNKVYZKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-[(4-fluorophenoxy)methyl]-5-{[2-(hydroxymethyl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.562027
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.599678
• LogD (pH = 7.4): 2.5993915
• Log P: 2.5996819
• 摩尔折射率: 92.7959 cm^3
• 极化性: 34.814693 Å^3
• 极化表面积: 95.78 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: 2
• Log P: 0.36
• LOG S: -2.14
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5