2-[1-(3-methylbutyl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 334637
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C22H34N4O/c1-18(2)7-10-25-13-12-24(16-21(25)8-14-27)17-22-23-9-11-26(22)20-6-4-5-19(3)15-20/h4-6,9,11,15,18,21,27H,7-8,10,12-14,16-17H2,1-3H3
• InChIKey: SGFIUNWGHIUDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-4-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-methylbutyl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25231397
• LogD (pH = 7.4): 1.6099803
• Log P: 3.1520574
• Molar Refractivity: 122.2175 cm^3
• Polarizability: 44.25349 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.31
• LOG S: -2.29
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7