4-(4-cyclohexanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 423076
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CCCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C1CCCCC1
• InChI: InChI=1S/C25H28N4O3/c30-23(19-7-2-1-3-8-19)28-14-12-27(13-15-28)21-10-4-9-20-22(21)25(32)29(24(20)31)17-18-6-5-11-26-16-18/h4-6,9-11,16,19H,1-3,7-8,12-15,17H2
• InChIKey: AHHRSJRJUJYKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-(4-cyclohexanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[4-(cyclohexylcarbonyl)-1-piperazinyl]-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6477015
• LogD (pH = 7.4): 2.7184582
• Log P: 2.7194598
• Molar Refractivity: 122.6193 cm^3
• Polarizability: 45.823185 Å^3
• Polar Surface Area: 73.82 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: 2.11
• LOG S: -4.46
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4