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

• ChemBase ID: 599638
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cscc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C23H25N3O3S/c27-20(14-16-8-13-30-15-16)25-11-9-24(10-12-25)19-7-3-6-18-21(19)23(29)26(22(18)28)17-4-1-2-5-17/h3,6-8,13,15,17H,1-2,4-5,9-12,14H2
• InChIKey: KQMPEQKNLJCWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0686395
• LogD (pH = 7.4): 3.0686405
• Log P: 3.0686405
• Molar Refractivity: 117.2023 cm^3
• Polarizability: 43.55629 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: 2.6
• LOG S: -5.29
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4