1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)piperazine

• ChemBase ID: 865770
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C18H26N4/c1-14(2)22-11-9-21(10-12-22)13-17-15(3)19-18(20-17)16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3,(H,19,20)
• InChIKey: NXCRNSQXHNYECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-isopropyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• Synonyms: 1-isopropyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.520225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.609737
• LogD (pH = 7.4): 1.5533998
• Log P: 2.7224786
• Molar Refractivity: 102.5021 cm^3
• Polarizability: 36.277683 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: 3.43
• LOG S: -2.49
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3