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

• ChemBase ID: 664511
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c12c(N3CCC(Cn4nnc(c4)Cc4ccccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)Cc1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H22N8/c1-2-4-15(5-3-1)10-17-12-28(26-25-17)11-16-6-8-27(9-7-16)20-18-19(22-13-21-18)23-14-24-20/h1-5,12-14,16H,6-11H2,(H,21,22,23,24)
• InChIKey: ZQFJHCHAMSGFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.57705
• LogD (pH = 7.4): 2.6843016
• Log P: 2.6891346
• Molar Refractivity: 119.2403 cm^3
• Polarizability: 40.46248 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -4.09
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5