2-(2-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 347504
• Molecular Formular: C21H20FN3O3
• Molecular Mass: 381.4002032
• Monoisotopic Mass: 381.14886974
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H20FN3O3/c22-14-5-3-6-15(11-14)23-16-7-4-10-24(12-16)19(26)13-25-20(27)17-8-1-2-9-18(17)21(25)28/h1-3,5-6,8-9,11,16,23H,4,7,10,12-13H2
• InChIKey: QTNCBEWNYOUAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)isoindole-1,3-dione
• Synonyms: 2-(2-{3-[(3-fluorophenyl)amino]-1-piperidinyl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.141725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9124558
• LogD (pH = 7.4): 1.9181839
• Log P: 1.9182574
• Molar Refractivity: 103.6221 cm^3
• Polarizability: 37.95269 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.83
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4