4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 629617
• Molecular Formular: C29H26F3N3O5
• Molecular Mass: 553.5290496
• Monoisotopic Mass: 553.18245561
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2ccc(cc2)C(F)(F)F)cc2c1OCO2
• InChI: InChI=1S/C29H26F3N3O5/c1-38-23-13-19(14-24-26(23)40-17-39-24)15-33-9-11-34(12-10-33)22-4-2-3-21-25(22)28(37)35(27(21)36)16-18-5-7-20(8-6-18)29(30,31)32/h2-8,13-14H,9-12,15-17H2,1H3
• InChIKey: GYVYJHBPCBSHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• Synonyms: 4-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-piperazinyl}-2-[4-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.3648918
• LogD (pH = 7.4): 4.571248
• Log P: 4.6646194
• Molar Refractivity: 142.1192 cm^3
• Polarizability: 52.38746 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.19
• LOG S: -5.11
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 5