1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-propylpiperazine

• ChemBase ID: 500315
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN5O/c1-2-7-21-8-10-22(11-9-21)17(24)16-13-23(20-19-16)12-14-5-3-4-6-15(14)18/h3-6,13H,2,7-12H2,1H3
• InChIKey: AEBBCZMGXMRAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-propylpiperazine
• IUPAC Traditional name: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-propylpiperazine
• Synonyms: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-propylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.607831
• LogD (pH = 7.4): 2.0900714
• Log P: 2.2976978
• Molar Refractivity: 101.9699 cm^3
• Polarizability: 33.84011 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -2.16
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3