4-(dimethylamino)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide

• ChemBase ID: 499922
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(N(C)C)cc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H22FN3O2/c1-23(2)18-9-5-15(6-10-18)20(26)22-17-11-19(25)24(13-17)12-14-3-7-16(21)8-4-14/h3-10,17H,11-13H2,1-2H3,(H,22,26)
• InChIKey: ASXSOMGJRQREPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• IUPAC Traditional name: 4-(dimethylamino)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• Synonyms: 4-(dimethylamino)-N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.781944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2622604
• LogD (pH = 7.4): 2.266376
• Log P: 2.2664287
• Molar Refractivity: 99.3915 cm^3
• Polarizability: 36.932808 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -4.48
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4