5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 520360
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H16N6O/c22-15(10-3-4-12-13(8-10)19-20-18-12)21-7-1-2-11(9-21)14-16-5-6-17-14/h3-6,8,11H,1-2,7,9H2,(H,16,17)(H,18,19,20)
• InChIKey: NRPXQLWZTGIWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.214585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27262744
• LogD (pH = 7.4): 0.92545676
• Log P: 0.9049863
• Molar Refractivity: 81.9676 cm^3
• Polarizability: 31.49334 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.63
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2