1-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 671808
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)C2CN(C(=O)CCn3c(=O)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCn1ccccc1=O
• InChI: InChI=1S/C18H22N4O3/c1-20-12-8-19-18(20)17(25)14-5-4-10-22(13-14)16(24)7-11-21-9-3-2-6-15(21)23/h2-3,6,8-9,12,14H,4-5,7,10-11,13H2,1H3
• InChIKey: YGWFGYYNAWILIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-(3-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-3-oxopropyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6942425
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.045760468
• LogD (pH = 7.4): 0.06174326
• Log P: 0.061951615
• Molar Refractivity: 94.7153 cm^3
• Polarizability: 35.26233 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.39
• LOG S: -2.67
• Polar Surface Area: 77.2 Å^2
• Rotatable Bonds: 5