4-{4-[(2-hydroxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 645061
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(O)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C24H27N3O4/c28-21-9-2-1-5-17(21)15-25-10-12-26(13-11-25)20-8-3-7-19-22(20)24(30)27(23(19)29)16-18-6-4-14-31-18/h1-3,5,7-9,18,28H,4,6,10-16H2
• InChIKey: UKPCGKAMMAZCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-hydroxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(2-hydroxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[4-(2-hydroxybenzyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.970973
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.086268045
• LogD (pH = 7.4): 1.8184842
• Log P: 2.1808267
• Molar Refractivity: 119.5384 cm^3
• Polarizability: 44.652893 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -3.87
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5