5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 557289
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(c3ncc[nH]3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C15H16N6O/c22-15(11-1-2-12-13(9-11)19-20-18-12)21-7-3-10(4-8-21)14-16-5-6-17-14/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,17)(H,18,19,20)
• InChIKey: DJMWBQDKXYZXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2153425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10448405
• LogD (pH = 7.4): 0.76706624
• Log P: 0.74371207
• Molar Refractivity: 82.1216 cm^3
• Polarizability: 31.493431 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: -0.1
• LOG S: -2.59
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2