4-[4-(3-phenylpropyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 549134
• Molecular Formular: C26H28N4O2S
• Molecular Mass: 460.59112
• Monoisotopic Mass: 460.19329716
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CCCc1ccccc1)C(c1nccs1)C
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1C(c1nccs1)C)N1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C26H28N4O2S/c1-19(24-27-12-18-33-24)30-25(31)21-10-5-11-22(23(21)26(30)32)29-16-14-28(15-17-29)13-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-12,18-19H,6,9,13-17H2,1H3
• InChIKey: MSFKGLIREBQZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-phenylpropyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[4-(3-phenylpropyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-[4-(3-phenylpropyl)-1-piperazinyl]-2-[1-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6616092
• LogD (pH = 7.4): 3.434767
• Log P: 4.355162
• Molar Refractivity: 132.3007 cm^3
• Polarizability: 49.52772 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.93
• LOG S: -4.99
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7