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

• ChemBase ID: 630245
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: c12c(N3CCC(Cn4nnc(c4)C4CCCCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: C1CCC(CC1)c1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H26N8/c1-2-4-15(5-3-1)16-11-27(25-24-16)10-14-6-8-26(9-7-14)19-17-18(21-12-20-17)22-13-23-19/h11-15H,1-10H2,(H,20,21,22,23)
• InChIKey: XJSURZWSLAENRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-9H-purine
• Synonyms: 6-{4-[(4-cyclohexyl-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): 2.856212
• LogD (pH = 7.4): 2.963464
• Log P: 2.968297
• Molar Refractivity: 115.7206 cm^3
• Polarizability: 39.355583 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: 3.09
• LOG S: -4.51
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4