N-[(4-fluorophenyl)methyl]-3-(piperazine-1-carbonyl)aniline

• ChemBase ID: 581518
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: C(=O)(N1CCNCC1)c1cc(NCc2ccc(F)cc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C18H20FN3O/c19-16-6-4-14(5-7-16)13-21-17-3-1-2-15(12-17)18(23)22-10-8-20-9-11-22/h1-7,12,20-21H,8-11,13H2
• InChIKey: GSNYAQBOSMKXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-(piperazine-1-carbonyl)aniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-(piperazine-1-carbonyl)aniline
• Synonyms: (4-fluorobenzyl)[3-(piperazin-1-ylcarbonyl)phenyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2005606
• LogD (pH = 7.4): 1.5151191
• Log P: 2.075263
• Molar Refractivity: 90.708 cm^3
• Polarizability: 33.54844 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.4
• LOG S: -3.53
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4