6-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 630722
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1(ncc(c1)CN1CC(c2cc(=O)[nH]cn2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H20FN5O/c20-16-3-5-17(6-4-16)25-11-14(9-23-25)10-24-7-1-2-15(12-24)18-8-19(26)22-13-21-18/h3-6,8-9,11,13,15H,1-2,7,10,12H2,(H,21,22,26)
• InChIKey: YDNFPABWDFDHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 6-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.480673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.130618
• LogD (pH = 7.4): 0.6118141
• Log P: 1.5263296
• 摩尔折射率: 99.2907 cm^3
• 极化性: 37.237854 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4