N,N-diethyl-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase ID: 855858
• Molecular Formular: C25H28FN3O3
• Molecular Mass: 437.5065232
• Monoisotopic Mass: 437.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC)CC)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C25H28FN3O3/c1-3-27(4-2)23(30)18-9-7-13-28(16-18)21-12-6-11-20-22(21)25(32)29(24(20)31)15-17-8-5-10-19(26)14-17/h5-6,8,10-12,14,18H,3-4,7,9,13,15-16H2,1-2H3
• InChIKey: BQBJDWAHZWOXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.475323
• LogD (pH = 7.4): 3.475361
• Log P: 3.4753616
• Molar Refractivity: 122.8098 cm^3
• Polarizability: 45.28112 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.01
• LOG S: -5.29
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4