2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 839938
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1c(c[nH]c1C)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H28N4O/c1-15-3-5-17(6-4-15)12-23-9-8-22(14-19(23)7-10-24)13-18-11-20-16(2)21-18/h3-6,11,19,24H,7-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: QYRGSRQNVFSQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-methylbenzyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9734758
• LogD (pH = 7.4): 0.62639636
• Log P: 1.5153481
• Molar Refractivity: 98.0058 cm^3
• Polarizability: 37.944317 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -1.78
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6