1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(pyridin-3-yl)piperazine

• ChemBase ID: 494680
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1c(c[nH]c1CCCC)CN1CCN(c2cnccc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H25N5/c1-2-3-6-17-19-12-15(20-17)14-21-8-10-22(11-9-21)16-5-4-7-18-13-16/h4-5,7,12-13H,2-3,6,8-11,14H2,1H3,(H,19,20)
• InChIKey: MKJSUGNGRPZUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(pyridin-3-yl)piperazine
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46480694
• LogD (pH = 7.4): 1.9942713
• Log P: 2.1109498
• Molar Refractivity: 89.6946 cm^3
• Polarizability: 34.27262 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -1.44
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6