2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 834444
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCCC1)Nc1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H24FN3O2/c23-17-11-9-16(10-12-17)20-7-1-2-13-26(20)22(28)24-18-5-3-6-19(15-18)25-14-4-8-21(25)27/h3,5-6,9-12,15,20H,1-2,4,7-8,13-14H2,(H,24,28)
• InChIKey: DJZWYFDQLRPDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4308505
• LogD (pH = 7.4): 3.4308496
• Log P: 3.4308505
• Molar Refractivity: 106.9065 cm^3
• Polarizability: 40.069218 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.58
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3