3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 715140
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C1(=O)NC(Cc2nc(no2)CC2CCN(CC2)C)c2c1cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-22-8-6-12(7-9-22)10-16-20-17(24-21-16)11-15-13-4-2-3-5-14(13)18(23)19-15/h2-5,12,15H,6-11H2,1H3,(H,19,23)
• InChIKey: BPSJOXNQXCFCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3331099
• LogD (pH = 7.4): 0.37627277
• Log P: 1.8358951
• Molar Refractivity: 92.4388 cm^3
• Polarizability: 34.43514 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.23
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4