4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine

• ChemBase ID: 536009
• Molecular Formular: C15H24N6O
• Molecular Mass: 304.39066
• Monoisotopic Mass: 304.20115942
• SMILES: n1nc(cn1CC1CCN(Cc2n[nH]c(c2)C)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C15H24N6O/c1-12-7-14(17-16-12)9-20-5-3-13(4-6-20)8-21-10-15(11-22-2)18-19-21/h7,10,13H,3-6,8-9,11H2,1-2H3,(H,16,17)
• InChIKey: KEMLVQMPKQXZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine
• Synonyms: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.252232
• LogD (pH = 7.4): 0.3995565
• Log P: 0.7745758
• Molar Refractivity: 97.5599 cm^3
• Polarizability: 32.416443 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: -1.79
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6