2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide

• ChemBase ID: 789246
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-13-17(20(27)23-14(2)22-13)10-19(26)24-16-7-5-9-25(12-16)11-15-6-3-4-8-18(15)21/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,24,26)(H,22,23,27)
• InChIKey: XXAWQMAJSLFFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8214757
• LogD (pH = 7.4): 0.7196287
• Log P: 0.87891227
• Molar Refractivity: 102.5705 cm^3
• Polarizability: 38.757057 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -3.03
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5