N-(4-fluoro-2-methylphenyl)-3-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 431654
• Molecular Formular: C20H23FN4O3
• Molecular Mass: 386.4200232
• Monoisotopic Mass: 386.17541884
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H23FN4O3/c1-13-9-15(21)5-6-17(13)24-18(26)7-4-14-3-2-8-25(11-14)20(28)16-10-22-12-23-19(16)27/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,24,26)(H,22,23,27)
• InChIKey: JTQHAKYHMHCPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(4-oxo-3H-pyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5444391
• LogD (pH = 7.4): 1.5378082
• Log P: 1.5445297
• Molar Refractivity: 103.565 cm^3
• Polarizability: 38.411724 Å^3
• Polar Surface Area: 90.87 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: 0.56
• LOG S: -2.5
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5