4-{[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 513681
• Molecular Formular: C18H19ClN6O
• Molecular Mass: 370.83606
• Monoisotopic Mass: 370.13088694
• SMILES: n1nc(cn1CC1CCN(C(=O)c2ncc[nH]2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)CC1CCN(CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C18H19ClN6O/c19-15-3-1-2-14(10-15)16-12-25(23-22-16)11-13-4-8-24(9-5-13)18(26)17-20-6-7-21-17/h1-3,6-7,10,12-13H,4-5,8-9,11H2,(H,20,21)
• InChIKey: BFTBJRYTUAMNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 4-{[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]methyl}-1-(1H-imidazole-2-carbonyl)piperidine
• Synonyms: 4-{[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(1H-imidazol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.825347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4825923
• LogD (pH = 7.4): 2.4833047
• Log P: 2.484901
• Molar Refractivity: 110.5302 cm^3
• Polarizability: 38.582108 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4