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

• ChemBase ID: 571230
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl}-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl}-6-(2-methylpropyl)-3H-pyrimidin-4-one
• Synonyms: 2-{2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl}-6-isobutylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.559035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1537092
• LogD (pH = 7.4): 3.5842664
• Log P: 3.6204088
• Molar Refractivity: 100.375 cm^3
• Polarizability: 37.25702 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -5.06
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5