2-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 483100
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)CN(C(=O)CCN2C(=O)c3c(C2)cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-16-6-2-5-9-19(16)25-13-12-23(15-21(25)27)20(26)10-11-24-14-17-7-3-4-8-18(17)22(24)28/h2-9H,10-15H2,1H3
• InChIKey: WJBSBUYFNHEMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998064
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4961188
• LogD (pH = 7.4): 1.4961188
• Log P: 1.4961188
• Molar Refractivity: 106.434 cm^3
• Polarizability: 40.20116 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -3.01
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4