3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 537802
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: C1(=O)NC(CC(=O)N2CCC(c3ncc[nH]3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H20N4O2/c23-16(11-15-13-3-1-2-4-14(13)18(24)21-15)22-9-5-12(6-10-22)17-19-7-8-20-17/h1-4,7-8,12,15H,5-6,9-11H2,(H,19,20)(H,21,24)
• InChIKey: VFMOYTYOSKFIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.877146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2799969
• LogD (pH = 7.4): 0.44301206
• Log P: 0.488259
• Molar Refractivity: 89.8492 cm^3
• Polarizability: 34.06105 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.25
• LOG S: -2.66
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3