1-(diphenylmethyl)-4-(4-methyl-1H-imidazole-5-carbonyl)piperazine

• ChemBase ID: 694802
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-17-20(24-16-23-17)22(27)26-14-12-25(13-15-26)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16,21H,12-15H2,1H3,(H,23,24)
• InChIKey: QVXWFVOLUHACDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)-4-(4-methyl-1H-imidazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(diphenylmethyl)-4-(5-methyl-3H-imidazole-4-carbonyl)piperazine
• Synonyms: 1-(diphenylmethyl)-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9204235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9992689
• LogD (pH = 7.4): 2.4221363
• Log P: 2.5599723
• Molar Refractivity: 107.2991 cm^3
• Polarizability: 40.94367 Å^3
• Polar Surface Area: 52.23 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: 2.4
• LOG S: -3.88
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4