N-[4-(3-fluorophenyl)phenyl]-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase ID: 384397
• Molecular Formular: C22H22FN5O2
• Molecular Mass: 407.4407832
• Monoisotopic Mass: 407.17575319
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1cncn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H22FN5O2/c23-19-5-1-3-17(11-19)16-6-8-20(9-7-16)26-22(30)18-4-2-10-27(12-18)21(29)13-28-15-24-14-25-28/h1,3,5-9,11,14-15,18H,2,4,10,12-13H2,(H,26,30)
• InChIKey: ZPVJJVSZOYBMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2860217
• LogD (pH = 7.4): 2.2862236
• Log P: 2.2862263
• Molar Refractivity: 123.6935 cm^3
• Polarizability: 42.857925 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -4.9
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5