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

• ChemBase编号: 571230
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN2CC(F)(F)CCC2)cccc1
• Canonical SMILES: CC(Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCC(C1)(F)F)C
• InChI: InChI=1S/C20H25F2N3O/c1-14(2)10-16-11-18(26)24-19(23-16)17-7-4-3-6-15(17)12-25-9-5-8-20(21,22)13-25/h3-4,6-7,11,14H,5,8-10,12-13H2,1-2H3,(H,23,24,26)
• InChIKey: XLBBIVXGZZIDFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.559035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1537092
• LogD (pH = 7.4): 3.5842664
• Log P: 3.6204088
• 摩尔折射率: 100.375 cm^3
• 极化性: 37.25702 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.06
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5