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

• ChemBase ID: 839857
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(Cn2nnc(c2)C2CNCCC2)CC1
• Canonical SMILES: C1CCC(CN1)c1nnn(c1)CC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H28N6/c1-2-6-19-18(5-1)23-21(24-19)16-9-7-15(8-10-16)13-27-14-20(25-26-27)17-4-3-11-22-12-17/h1-2,5-6,14-17,22H,3-4,7-13H2,(H,23,24)
• InChIKey: ZJCPJNOMSSCVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclohexyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-{[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]methyl}cyclohexyl)-1H-1,3-benzodiazole
• Synonyms: 2-{4-[(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)methyl]cyclohexyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42711154
• LogD (pH = 7.4): 1.1303992
• Log P: 3.3540277
• Molar Refractivity: 116.9379 cm^3
• Polarizability: 42.11267 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -3.22
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4