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

• ChemBase ID: 626114
• Molecular Formular: C21H20F2N4O
• Molecular Mass: 382.4065064
• Monoisotopic Mass: 382.16051772
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN2CCC(CC2)(F)F)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCC(CC1)(F)F)c1cccnc1
• InChI: InChI=1S/C21H20F2N4O/c22-21(23)6-9-27(10-7-21)14-15-3-1-4-16(11-15)20-25-18(12-19(28)26-20)17-5-2-8-24-13-17/h1-5,8,11-13H,6-7,9-10,14H2,(H,25,26,28)
• InChIKey: LUZVRMIYNOQIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.614699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15466274
• LogD (pH = 7.4): 1.862705
• Log P: 2.1287737
• Molar Refractivity: 103.6917 cm^3
• Polarizability: 38.65742 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.65
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4