3-methoxy-1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 711849
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-14-5-3-7-16(19-14)20-9-11-21(12-10-20)17(23)13-22-8-4-6-15(25-2)18(22)24/h3-8H,9-13H2,1-2H3
• InChIKey: RSZANZHFOVNWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 3-methoxy-1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.266085
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0391655
• LogD (pH = 7.4): 0.2658642
• Log P: 0.47132888
• Molar Refractivity: 96.6575 cm^3
• Polarizability: 35.628185 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.38
• LOG S: -2.02
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4