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

• ChemBase ID: 672497
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C25H29N3O3/c1-18-5-2-6-19(15-18)16-26-10-12-27(13-11-26)22-9-3-8-21-23(22)25(30)28(24(21)29)17-20-7-4-14-31-20/h2-3,5-6,8-9,15,20H,4,7,10-14,16-17H2,1H3
• InChIKey: XNCGGWJMZVYGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2101326
• LogD (pH = 7.4): 2.9501884
• Log P: 3.5287461
• Molar Refractivity: 122.5987 cm^3
• Polarizability: 45.799923 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -4.03
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5