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

• ChemBase ID: 614078
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-13-16(14(2)24)11-17(18(25)21-13)19(26)23-8-4-3-5-15(23)6-9-22-10-7-20-12-22/h7,10-12,15H,3-6,8-9H2,1-2H3,(H,21,25)
• InChIKey: MWJWUNRUPFZERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.67
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.52

JChem

• Molar Refractivity: 99.7227 cm^3
• Polarizability: 37.184113 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.189045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44454944
• LogD (pH = 7.4): 0.019006476
• Log P: 0.08828647