3-({[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 323486
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c([nH]cc1)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H20N4O/c1-2-13(10-16-5-1)12-20-14-3-8-19(9-4-14)11-15-17-6-7-18-15/h1-2,5-7,10,14H,3-4,8-9,11-12H2,(H,17,18)
• InChIKey: ZURARZOHSDHNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(1H-imidazol-2-ylmethyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1630476
• LogD (pH = 7.4): 0.1666436
• Log P: 0.3373258
• Molar Refractivity: 77.8137 cm^3
• Polarizability: 30.210686 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: 0.57
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5