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

• ChemBase ID: 481959
• Molecular Formular: C24H21FN4O
• Molecular Mass: 400.4481432
• Monoisotopic Mass: 400.16993953
• SMILES: N1(c2c(C#N)cccn2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H21FN4O/c25-21-10-8-17(9-11-21)18-4-1-7-22(14-18)28-24(30)20-6-3-13-29(16-20)23-19(15-26)5-2-12-27-23/h1-2,4-5,7-12,14,20H,3,6,13,16H2,(H,28,30)
• InChIKey: NOMXCHZGLSOKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopyridin-2-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-cyanopyridin-2-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-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): 4.7665033
• LogD (pH = 7.4): 4.7674065
• Log P: 4.7674184
• Molar Refractivity: 116.2226 cm^3
• Polarizability: 44.10616 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: 3.9
• LOG S: -5.71
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4