6-(4-fluorophenyl)-2-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 707532
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H22FN3O/c23-19-10-8-17(9-11-19)20-14-21(27)25-22(24-20)18-6-4-16(5-7-18)15-26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,15H2,(H,24,25,27)
• InChIKey: GYYHAZXZNLWUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-[4-(piperidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(4-fluorophenyl)-2-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.545886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3571924
• LogD (pH = 7.4): 1.9135249
• Log P: 2.889813
• 摩尔折射率: 106.6044 cm^3
• 极化性: 39.794205 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.34
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4