4-(4-cyclopentylpiperazin-1-yl)-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 744755
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C1CCCC1)CC1OCCC1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1CC1CCCO1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N3O3/c26-21-18-8-3-9-19(20(18)22(27)25(21)15-17-7-4-14-28-17)24-12-10-23(11-13-24)16-5-1-2-6-16/h3,8-9,16-17H,1-2,4-7,10-15H2
• InChIKey: OTERZWCLUZOQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopentylpiperazin-1-yl)-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-(4-cyclopentylpiperazin-1-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-(4-cyclopentyl-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): -0.20092501
• LogD (pH = 7.4): 1.5558741
• Log P: 2.6455534
• Molar Refractivity: 109.3581 cm^3
• Polarizability: 41.092888 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -3.4
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4