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

• ChemBase ID: 556944
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(OC)cccc2)CC1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C25H29N3O4/c1-31-22-10-3-2-6-18(22)16-26-11-13-27(14-12-26)21-9-4-8-20-23(21)25(30)28(24(20)29)17-19-7-5-15-32-19/h2-4,6,8-10,19H,5,7,11-17H2,1H3
• InChIKey: FYDIWTYUXOMDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1185495
• LogD (pH = 7.4): 2.629928
• Log P: 2.8576534
• Molar Refractivity: 124.0207 cm^3
• Polarizability: 46.561783 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -3.38
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5