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

• ChemBase编号: 592494
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN2CC(F)(F)CCC2)cc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC(C1)(F)F
• InChI: InChI=1S/C17H19F2N3O/c1-12-9-15(23)21-16(20-12)14-5-3-13(4-6-14)10-22-8-2-7-17(18,19)11-22/h3-6,9H,2,7-8,10-11H2,1H3,(H,20,21,23)
• InChIKey: FUKIYONVDRHSMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.574475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9328438
• LogD (pH = 7.4): 2.3322024
• Log P: 2.3662987
• 摩尔折射率: 86.7014 cm^3
• 极化性: 31.759409 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.77
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3