2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 754228
• Molecular Formular: C27H22F2N4O2S
• Molecular Mass: 504.5509864
• Monoisotopic Mass: 504.1431534
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2F)CC1)Cc1nc2c(s1)cccc2
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1nc2c(s1)cccc2)N1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H22F2N4O2S/c28-19-6-4-7-20(29)18(19)15-31-11-13-32(14-12-31)22-9-3-5-17-25(22)27(35)33(26(17)34)16-24-30-21-8-1-2-10-23(21)36-24/h1-10H,11-16H2
• InChIKey: GIAUEPLYGXYUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-(1,3-benzothiazol-2-ylmethyl)-4-[4-(2,6-difluorobenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.118225
• LogD (pH = 7.4): 4.7984753
• Log P: 4.820005
• Molar Refractivity: 134.7459 cm^3
• Polarizability: 50.939285 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.99
• LOG S: -5.39
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5