N-(4-cyano-2-fluorophenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 335462
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C17H18FN5O/c1-11-10-20-22-16(11)13-4-6-23(7-5-13)17(24)21-15-3-2-12(9-19)8-14(15)18/h2-3,8,10,13H,4-7H2,1H3,(H,20,22)(H,21,24)
• InChIKey: VFOLUCDHUNPJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2-fluorophenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-cyano-2-fluorophenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(4-cyano-2-fluorophenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.328068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5421548
• LogD (pH = 7.4): 2.542189
• Log P: 2.5422387
• Molar Refractivity: 90.4454 cm^3
• Polarizability: 32.684227 Å^3
• Polar Surface Area: 84.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -3.28
• Polar Surface Area: 84.81 Å^2
• Rotatable Bonds: 2