2-[4-(3-benzyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 821641
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1c([nH]nc1Cc1ccccc1)C1CCN(c2ncccn2)CC1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H20N6/c1-2-5-14(6-3-1)13-16-21-17(23-22-16)15-7-11-24(12-8-15)18-19-9-4-10-20-18/h1-6,9-10,15H,7-8,11-13H2,(H,21,22,23)
• InChIKey: ADVIFIQADZTHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-benzyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[4-(5-benzyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
• Synonyms: 2-[4-(3-benzyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.57
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.38

JChem

• Molar Refractivity: 95.5416 cm^3
• Polarizability: 34.950436 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.694661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2348874
• LogD (pH = 7.4): 3.2354012
• Log P: 3.2375708