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

• ChemBase ID: 731446
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1c([nH]cc1CN1CC(N(CC1)C(C)C)C)c1ccccc1
• Canonical SMILES: CC(N1CCN(CC1C)Cc1c[nH]c(n1)c1ccccc1)C
• InChI: InChI=1S/C18H26N4/c1-14(2)22-10-9-21(12-15(22)3)13-17-11-19-18(20-17)16-7-5-4-6-8-16/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: MXEBPWWSMMUJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3511306
• LogD (pH = 7.4): 1.521938
• Log P: 2.9394922
• Molar Refractivity: 101.7712 cm^3
• Polarizability: 36.360077 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: 3.73
• LOG S: -2.22
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3