N-[(4-fluorophenyl)methyl]-3-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 336539
• Molecular Formular: C20H23FN4O3
• Molecular Mass: 386.4200232
• Monoisotopic Mass: 386.17541884
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H23FN4O3/c21-16-4-1-15(2-5-16)11-23-18(26)6-3-14-7-9-25(10-8-14)20(28)17-12-22-13-24-19(17)27/h1-2,4-5,12-14H,3,6-11H2,(H,23,26)(H,22,24,27)
• InChIKey: BEZBKMHKTHGROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65996575
• LogD (pH = 7.4): 0.6533377
• Log P: 0.6600593
• Molar Refractivity: 101.655 cm^3
• Polarizability: 38.493153 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.74
• LOG S: -2.69
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6