N-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}benzamide

• ChemBase ID: 475724
• Molecular Formular: C19H19FN2O2
• Molecular Mass: 326.3647632
• Monoisotopic Mass: 326.14305608
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C19H19FN2O2/c20-17-8-6-14(7-9-17)16-10-11-22(13-16)18(23)12-21-19(24)15-4-2-1-3-5-15/h1-9,16H,10-13H2,(H,21,24)
• InChIKey: BALIVOYXLZCVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}benzamide
• IUPAC Traditional name: N-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}benzamide
• Synonyms: N-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.213231
• LogD (pH = 7.4): 2.213231
• Log P: 2.213231
• Molar Refractivity: 90.0573 cm^3
• Polarizability: 33.948204 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.949801
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.6
• LOG S: -3.8
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2