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

• ChemBase编号: 372018
• 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)c1cc(CN2CC(F)(F)CCC2)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCCC(C1)(F)F)c1cccnc1
• InChI: InChI=1S/C21H20F2N4O/c22-21(23)7-3-9-27(14-21)13-15-4-1-5-16(10-15)20-25-18(11-19(28)26-20)17-6-2-8-24-12-17/h1-2,4-6,8,10-12H,3,7,9,13-14H2,(H,25,26,28)
• InChIKey: ABMOOEARLOOQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.541344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9070363
• LogD (pH = 7.4): 2.2113907
• Log P: 2.2444582
• 摩尔折射率: 104.4085 cm^3
• 极化性: 38.657673 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: 2.85
• LOG S: -4.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4