1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-4-hydroxypyrimidin-2-yl)piperazin-2-one

• ChemBase编号: 440620
• 分子式: C16H15FN4O4
• 平均质量: 346.3131032
• 单一同位素质量: 346.1077332
• SMILES: n1c(N2CC(=O)N(Cc3cc4c(OCO4)cc3)CC2)ncc(c1O)F
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1ncc(c(n1)O)F
• InChI: InChI=1S/C16H15FN4O4/c17-11-6-18-16(19-15(11)23)21-4-3-20(14(22)8-21)7-10-1-2-12-13(5-10)25-9-24-12/h1-2,5-6H,3-4,7-9H2,(H,18,19,23)
• InChIKey: DJJPMUQPTCYIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-4-hydroxypyrimidin-2-yl)piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-4-hydroxypyrimidin-2-yl)piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-4-hydroxy-2-pyrimidinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.305421
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5647292
• LogD (pH = 7.4): 1.5646807
• Log P: 1.564734
• 摩尔折射率: 85.7184 cm^3
• 极化性: 31.882334 Å^3
• 极化表面积: 88.02 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.03
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 3