4-({5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 495416
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)CN1CCOCC1
• InChI: InChI=1S/C17H27N7O/c1-22-16(13-24-8-10-25-11-9-24)20-21-17(22)14-2-6-23(7-3-14)12-15-18-4-5-19-15/h4-5,14H,2-3,6-13H2,1H3,(H,18,19)
• InChIKey: PKHDVZBSKTWPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-({5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1780005
• LogD (pH = 7.4): -0.92576575
• Log P: -0.79707694
• Molar Refractivity: 98.1313 cm^3
• Polarizability: 36.910774 Å^3
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -1.78
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 5