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

• ChemBase编号: 629326
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCC(CC2)(F)F)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCC(CC1)(F)F)c1cccnc1
• InChI: InChI=1S/C21H20F2N4O/c22-21(23)7-10-27(11-8-21)14-15-3-5-16(6-4-15)20-25-18(12-19(28)26-20)17-2-1-9-24-13-17/h1-6,9,12-13H,7-8,10-11,14H2,(H,25,26,28)
• InChIKey: BIFGUVXZQMMTQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.076879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008812665
• LogD (pH = 7.4): 1.7615954
• Log P: 2.1620183
• 摩尔折射率: 103.6917 cm^3
• 极化性: 38.65737 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: 1.95
• LOG S: -3.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4