5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 533281
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C2CN(C(=O)c3c[nH]c(=O)cc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H24N4O2/c1-2-3-9-21-11-8-19-17(21)15-5-4-10-22(13-15)18(24)14-6-7-16(23)20-12-14/h6-8,11-12,15H,2-5,9-10,13H2,1H3,(H,20,23)
• InChIKey: NWTOGWUAWXECMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40236872
• LogD (pH = 7.4): 1.0409373
• Log P: 1.0701047
• Molar Refractivity: 93.4681 cm^3
• Polarizability: 35.169514 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.31
• LOG S: -3.17
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 5