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

• ChemBase ID: 581136
• Molecular Formular: C24H21FN4O
• Molecular Mass: 400.4481432
• Monoisotopic Mass: 400.16993953
• SMILES: N1(c2nccc(C#N)c2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H21FN4O/c25-21-8-6-18(7-9-21)19-3-1-5-22(14-19)28-24(30)20-4-2-12-29(16-20)23-13-17(15-26)10-11-27-23/h1,3,5-11,13-14,20H,2,4,12,16H2,(H,28,30)
• InChIKey: CCEPQFQOEATGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.767228
• LogD (pH = 7.4): 4.7674155
• Log P: 4.7674184
• Molar Refractivity: 116.2226 cm^3
• Polarizability: 44.104134 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -5.48
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4