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

• ChemBase ID: 382267
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(Cl)ccc2)CC1)CC1OCCC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C24H26ClN3O3/c25-18-5-1-4-17(14-18)15-26-9-11-27(12-10-26)21-8-2-7-20-22(21)24(30)28(23(20)29)16-19-6-3-13-31-19/h1-2,4-5,7-8,14,19H,3,6,9-13,15-16H2
• InChIKey: XZYWNKYBBWPLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[4-(3-chlorobenzyl)-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): 2.1951563
• LogD (pH = 7.4): 3.4973664
• Log P: 3.6193693
• Molar Refractivity: 122.3623 cm^3
• Polarizability: 45.917336 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: 3.95
• LOG S: -4.25
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5