2-cyclopentyl-4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 319043
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(c2ccccc2)OC)CC1)C1CCCC1
• Canonical SMILES: COC(C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-33-23(18-8-3-2-4-9-18)26(32)28-16-14-27(15-17-28)21-13-7-12-20-22(21)25(31)29(24(20)30)19-10-5-6-11-19/h2-4,7-9,12-13,19,23H,5-6,10-11,14-17H2,1H3
• InChIKey: XCQBCZSECCXHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2161655
• LogD (pH = 7.4): 3.2161665
• Log P: 3.2161665
• Molar Refractivity: 126.1859 cm^3
• Polarizability: 47.412357 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -4.46
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4