2-[(4-methoxyphenyl)methyl]-4-[4-(2-phenylpropyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 508637
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(c2ccccc2)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C29H31N3O3/c1-21(23-7-4-3-5-8-23)19-30-15-17-31(18-16-30)26-10-6-9-25-27(26)29(34)32(28(25)33)20-22-11-13-24(35-2)14-12-22/h3-14,21H,15-20H2,1-2H3
• InChIKey: UYVYBKREGSGBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-4-[4-(2-phenylpropyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-4-[4-(2-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
• Synonyms: 2-(4-methoxybenzyl)-4-[4-(2-phenylpropyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.050901
• LogD (pH = 7.4): 3.8187547
• Log P: 4.8171716
• Molar Refractivity: 139.6052 cm^3
• Polarizability: 52.424217 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.22
• LOG S: -5.14
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6