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

• ChemBase ID: 571112
• Molecular Formular: C31H30N4O2S
• Molecular Mass: 522.6605
• Monoisotopic Mass: 522.20894722
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(c2ccccc2)c2ccccc2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1C(c1nccs1)C)N1CCN(CC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H30N4O2S/c1-22(29-32-15-20-38-29)35-30(36)25-13-8-14-27(28(25)31(35)37)34-18-16-33(17-19-34)21-26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-15,20,22,26H,16-19,21H2,1H3
• InChIKey: MIVPDCFSAGZUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-[4-(2,2-diphenylethyl)-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): 2.3861387
• LogD (pH = 7.4): 4.092605
• Log P: 5.4093704
• Molar Refractivity: 152.2663 cm^3
• Polarizability: 57.273193 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.99
• LOG S: -6.17
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7