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

• ChemBase ID: 855179
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(c[nH]c1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H20N4O/c1-3-13(7-16-5-1)11-20-15-4-2-6-19(10-15)9-14-8-17-12-18-14/h1,3,5,7-8,12,15H,2,4,6,9-11H2,(H,17,18)
• InChIKey: KUPNWHRELBRASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8560156
• LogD (pH = 7.4): 0.55795616
• Log P: 0.8030342
• Molar Refractivity: 77.7437 cm^3
• Polarizability: 30.20989 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: 0.1
• LOG S: 0.57
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5