2-[2-(3-fluorophenyl)ethyl]-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 600295
• Molecular Formular: C32H33FN4O3
• Molecular Mass: 540.6278232
• Monoisotopic Mass: 540.25366916
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C32H33FN4O3/c33-25-9-4-7-23(21-25)14-16-37-31(39)27-12-5-13-28(29(27)32(37)40)36-15-6-8-24(22-36)30(38)35-19-17-34(18-20-35)26-10-2-1-3-11-26/h1-5,7,9-13,21,24H,6,8,14-20,22H2
• InChIKey: SUGZVDFBCHOWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-fluorophenyl)ethyl]-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(3-fluorophenyl)ethyl]-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-[2-(3-fluorophenyl)ethyl]-4-{3-[(4-phenyl-1-piperazinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.784961
• LogD (pH = 7.4): 4.7886
• Log P: 4.7886467
• Molar Refractivity: 154.6162 cm^3
• Polarizability: 57.11156 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.31
• LOG S: -7.24
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 6