4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-propylpiperidine

• ChemBase ID: 732858
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1c([nH]nc1CCc1ccccc1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H28N4/c1-2-12-23-13-10-17(11-14-23)15-19-20-18(21-22-19)9-8-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H,20,21,22)
• InChIKey: FMELQYXSUKIHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.807385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.528077
• LogD (pH = 7.4): 1.8467424
• Log P: 3.8299673
• Molar Refractivity: 96.8815 cm^3
• Polarizability: 36.682705 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -3.83
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7