1,2-dimethyl-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase ID: 491050
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: n1c([nH]cc1CN1CC(N(CC1)C)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1C)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C16H22N4/c1-13-11-20(9-8-19(13)2)12-15-10-17-16(18-15)14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,17,18)
• InChIKey: MZZQMNURTKQAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1,2-dimethyl-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• Synonyms: 1,2-dimethyl-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7272119
• LogD (pH = 7.4): 1.2313751
• Log P: 2.1661093
• Molar Refractivity: 92.6038 cm^3
• Polarizability: 32.666798 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -1.66
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3