3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 732837
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(=O)NC(CC(=O)N2CCC(CC2)CCn2nccc2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c25-19(14-18-16-4-1-2-5-17(16)20(26)22-18)23-11-6-15(7-12-23)8-13-24-10-3-9-21-24/h1-5,9-10,15,18H,6-8,11-14H2,(H,22,26)
• InChIKey: ALHBMYBDJIXFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2787839
• LogD (pH = 7.4): 1.2789185
• Log P: 1.2789203
• Molar Refractivity: 110.5779 cm^3
• Polarizability: 37.652374 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: 0.75
• LOG S: -2.41
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5