1-[(3-fluorophenyl)methyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 424853
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ncccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c22-18-6-3-5-16(13-18)14-25-15-17(9-10-20(25)26)21(27)24-12-4-8-19-7-1-2-11-23-19/h1-3,5-7,11,13,17H,4,8-10,12,14-15H2,(H,24,27)
• InChIKey: OYCHNSMXAHOHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-6-oxo-N-[3-(2-pyridinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.883647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8177636
• LogD (pH = 7.4): 1.86451
• Log P: 1.8651425
• Molar Refractivity: 100.7773 cm^3
• Polarizability: 38.79055 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -4.22
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7