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

• ChemBase ID: 335762
• Molecular Formular: C18H34N4O
• Molecular Mass: 322.48876
• Monoisotopic Mass: 322.27326173
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C18H34N4O/c1-4-5-6-18-19-11-16(20-18)13-21-8-9-22(12-15(2)3)17(14-21)7-10-23/h11,15,17,23H,4-10,12-14H2,1-3H3,(H,19,20)
• InChIKey: FNWRTBPCWJDDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8952214
• LogD (pH = 7.4): 0.4961185
• Log P: 2.11143
• Molar Refractivity: 95.9251 cm^3
• Polarizability: 37.632847 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -1.55
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6