2-cyclopentyl-4-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 794870
• Molecular Formular: C25H26FN3O3
• Molecular Mass: 435.4906432
• Monoisotopic Mass: 435.19581993
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2ccc(F)cc2)CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCC1
• InChI: InChI=1S/C25H26FN3O3/c26-18-10-8-17(9-11-18)16-22(30)28-14-12-27(13-15-28)21-7-3-6-20-23(21)25(32)29(24(20)31)19-4-1-2-5-19/h3,6-11,19H,1-2,4-5,12-16H2
• InChIKey: PRSFXOHBGDSEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-4-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-cyclopentyl-4-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-cyclopentyl-4-{4-[(4-fluorophenyl)acetyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4308994
• LogD (pH = 7.4): 3.4309006
• Log P: 3.4309006
• Molar Refractivity: 120.3129 cm^3
• Polarizability: 44.563282 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -5.77
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4