6-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine

• ChemBase ID: 619061
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: c1ccc(cc1)Cc1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8/c1-2-4-14(5-3-1)10-15-11-27(25-24-15)16-6-8-26(9-7-16)19-17-18(21-12-20-17)22-13-23-19/h1-5,11-13,16H,6-10H2,(H,20,21,22,23)
• InChIKey: SGQVZDQQKHJVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine
• IUPAC Traditional name: 6-[4-(4-benzyl-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine
• Synonyms: 6-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840472
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.116615
• LogD (pH = 7.4): 2.2237065
• Log P: 2.2285337
• Molar Refractivity: 114.4223 cm^3
• Polarizability: 38.622036 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.46
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4