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

• ChemBase编号: 677290
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(nc(cc(=O)[nH]1)C1COCC1)c1c(CN2CC(F)(F)CCC2)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCCC(C1)(F)F)C1COCC1
• InChI: InChI=1S/C20H23F2N3O2/c21-20(22)7-3-8-25(13-20)11-14-4-1-2-5-16(14)19-23-17(10-18(26)24-19)15-6-9-27-12-15/h1-2,4-5,10,15H,3,6-9,11-13H2,(H,23,24,26)
• InChIKey: WXDIPGQXEAVBHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.556191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5616292
• LogD (pH = 7.4): 1.9919624
• Log P: 2.0282657
• 摩尔折射率: 100.5465 cm^3
• 极化性: 37.267982 Å^3
• 极化表面积: 53.93 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: 1.76
• LOG S: -3.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4