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

• ChemBase ID: 738918
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCC(CC2)F)cc1
• Canonical SMILES: FC1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C21H21FN4O/c22-18-7-10-26(11-8-18)14-15-3-5-16(6-4-15)21-24-19(12-20(27)25-21)17-2-1-9-23-13-17/h1-6,9,12-13,18H,7-8,10-11,14H2,(H,24,25,27)
• InChIKey: VTQFYRLOWXKKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.166503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3500007
• LogD (pH = 7.4): 0.38392985
• Log P: 1.2087748
• Molar Refractivity: 104.1213 cm^3
• Polarizability: 38.930023 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: 2.26
• LOG S: -3.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4