5-acetyl-6-methyl-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 842702
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)24-9-7-21-18(24)15-6-5-8-23(11-15)20(27)17-10-16(14(4)25)13(3)22-19(17)26/h7,9-10,12,15H,5-6,8,11H2,1-4H3,(H,22,26)
• InChIKey: OFEWBEKDZQNGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-3-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 5-acetyl-3-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1889925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.016557904
• LogD (pH = 7.4): 0.6104946
• Log P: 0.63853
• Molar Refractivity: 104.2064 cm^3
• Polarizability: 38.939987 Å^3
• Polar Surface Area: 84.3 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: -0.28
• LOG S: -2.97
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 4