4-fluoro-N-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 850200
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1nc2n(c1)cccn2
• InChI: InChI=1S/C20H20FN5O2/c21-16-6-4-15(5-7-16)18(27)23-11-14-3-1-9-25(12-14)19(28)17-13-26-10-2-8-22-20(26)24-17/h2,4-8,10,13-14H,1,3,9,11-12H2,(H,23,27)
• InChIKey: XBIWGZMWEBNGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 4-fluoro-N-{[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)piperidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0201837
• LogD (pH = 7.4): 1.0201957
• Log P: 1.020196
• Molar Refractivity: 103.7211 cm^3
• Polarizability: 37.725536 Å^3
• Polar Surface Area: 79.6 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: 1.13
• LOG S: -2.95
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4