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

• ChemBase ID: 321778
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: N1(C2CCN(Cc3ncc[nH]3)CC2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H27N5O/c21-12-11-18-7-9-20(10-8-18)14-1-5-19(6-2-14)13-15-16-3-4-17-15/h3-4,14,21H,1-2,5-13H2,(H,16,17)
• InChIKey: SCUDCZVLWYYEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.9342136
• LogD (pH = 7.4): -2.2878702
• Log P: -0.9468373
• Molar Refractivity: 84.676 cm^3
• Polarizability: 32.980473 Å^3
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: 0.29
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 5