N-(4-cyano-2-fluorophenyl)azocane-1-carboxamide

• ChemBase ID: 515666
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)N1CCCCCCC1
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1CCCCCCC1
• InChI: InChI=1S/C15H18FN3O/c16-13-10-12(11-17)6-7-14(13)18-15(20)19-8-4-2-1-3-5-9-19/h6-7,10H,1-5,8-9H2,(H,18,20)
• InChIKey: UMXXTGMUWOFWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2-fluorophenyl)azocane-1-carboxamide
• IUPAC Traditional name: N-(4-cyano-2-fluorophenyl)azocane-1-carboxamide
• Synonyms: N-(4-cyano-2-fluorophenyl)azocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 76.6731 cm^3
• Polarizability: 28.175447 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.328234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0630639
• LogD (pH = 7.4): 3.0630157
• Log P: 3.0630643

供应商提供(Chembridge)

• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 1
• Log P: 2.69
• LOG S: -3.77