1-[(2-fluorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine

• ChemBase ID: 607861
• Molecular Formular: C17H23FN4
• Molecular Mass: 302.3897232
• Monoisotopic Mass: 302.19067498
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2ncc[nH]2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1ncc[nH]1
• InChI: InChI=1S/C17H23FN4/c1-21(13-17-19-8-9-20-17)15-6-4-10-22(12-15)11-14-5-2-3-7-16(14)18/h2-3,5,7-9,15H,4,6,10-13H2,1H3,(H,19,20)
• InChIKey: VSAKQLUEESPRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine
• Synonyms: 1-(2-fluorobenzyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8382148
• LogD (pH = 7.4): 1.350471
• Log P: 2.2207232
• Molar Refractivity: 86.9418 cm^3
• Polarizability: 33.437016 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -1.51
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5