4-{4-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 579081
• Molecular Formular: C27H23FN4O3
• Molecular Mass: 470.4949232
• Monoisotopic Mass: 470.17541884
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)/C=C/c2cc(F)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C27H23FN4O3/c28-21-4-1-3-19(17-21)7-8-24(33)31-15-13-30(14-16-31)23-6-2-5-22-25(23)27(35)32(26(22)34)18-20-9-11-29-12-10-20/h1-12,17H,13-16,18H2/b8-7+
• InChIKey: UCUXKMOKJXILSE-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-{4-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-1-piperazinyl}-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.998646
• LogD (pH = 7.4): 3.1064746
• Log P: 3.1080916
• Molar Refractivity: 132.0497 cm^3
• Polarizability: 48.277813 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -6.02
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5