4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 675016
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2occc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H25N3O4/c26-21-18-6-1-7-19(20(18)22(27)25(21)15-17-5-3-13-29-17)24-10-8-23(9-11-24)14-16-4-2-12-28-16/h1-2,4,6-7,12,17H,3,5,8-11,13-15H2
• InChIKey: PXJCKIYVJGFSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[4-(2-furylmethyl)-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): 0.41353294
• LogD (pH = 7.4): 1.8786824
• Log P: 2.0755713
• Molar Refractivity: 109.9484 cm^3
• Polarizability: 40.934013 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -2.48
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 5