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

• ChemBase ID: 494280
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)22-10-8-19-16(22)14-5-4-9-21(11-14)18(24)15-7-6-13(3)20-17(15)23/h6-8,10,12,14H,4-5,9,11H2,1-3H3,(H,20,23)
• InChIKey: HBUJWICJHRJPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21876842
• LogD (pH = 7.4): 0.8462689
• Log P: 0.8738506
• Molar Refractivity: 94.6561 cm^3
• Polarizability: 35.16931 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.18
• LOG S: -3.06
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3