1-[(3-chlorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)piperazine

• ChemBase ID: 551238
• Molecular Formular: C15H19ClN4
• Molecular Mass: 290.79116
• Monoisotopic Mass: 290.12982431
• SMILES: n1c([nH]cc1)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H19ClN4/c16-14-3-1-2-13(10-14)11-19-6-8-20(9-7-19)12-15-17-4-5-18-15/h1-5,10H,6-9,11-12H2,(H,17,18)
• InChIKey: ZATGLDFRFSHOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)piperazine
• Synonyms: 1-(3-chlorobenzyl)-4-(1H-imidazol-2-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.014958216
• LogD (pH = 7.4): 1.8564541
• Log P: 2.0449765
• Molar Refractivity: 82.35 cm^3
• Polarizability: 31.96603 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -1.52
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4