2-(3-fluorophenyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 405639
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCNCC1
• InChI: InChI=1S/C15H16FN3O/c16-12-3-1-2-11(8-12)15-18-13(9-14(20)19-15)10-4-6-17-7-5-10/h1-3,8-10,17H,4-7H2,(H,18,19,20)
• InChIKey: XHRJOXTXQNSCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-fluorophenyl)-6-(piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-fluorophenyl)-6-piperidin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.782792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7565658
• LogD (pH = 7.4): -0.80715066
• Log P: 0.35212684
• 摩尔折射率: 76.2815 cm^3
• 极化性: 28.317461 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.19
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2