4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 421978
• Molecular Formular: C26H28ClN3O3
• Molecular Mass: 465.97182
• Monoisotopic Mass: 465.18191945
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/c2ccccc2)/Cl)CC1)CC1OCCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C26H28ClN3O3/c27-20(16-19-6-2-1-3-7-19)17-28-11-13-29(14-12-28)23-10-4-9-22-24(23)26(32)30(25(22)31)18-21-8-5-15-33-21/h1-4,6-7,9-10,16,21H,5,8,11-15,17-18H2/b20-16-
• InChIKey: VYDVXFIOMWQYHP-SILNSSARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-{4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-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): 3.1281345
• LogD (pH = 7.4): 3.8384626
• Log P: 3.8620036
• Molar Refractivity: 132.5923 cm^3
• Polarizability: 49.387955 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.39
• LOG S: -4.79
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6