2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 738918
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCC(CC2)F)cc1
• Canonical SMILES: FC1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C21H21FN4O/c22-18-7-10-26(11-8-18)14-15-3-5-16(6-4-15)21-24-19(12-20(27)25-21)17-2-1-9-23-13-17/h1-6,9,12-13,18H,7-8,10-11,14H2,(H,24,25,27)
• InChIKey: VTQFYRLOWXKKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.166503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3500007
• LogD (pH = 7.4): 0.38392985
• Log P: 1.2087748
• 摩尔折射率: 104.1213 cm^3
• 极化性: 38.930023 Å^3
• 极化表面积: 57.59 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: 2.26
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4