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

• ChemBase ID: 326453
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H22N6O/c1-13-19-8-11-23(13)10-7-15-4-2-3-9-24(15)18(25)14-5-6-16-17(12-14)21-22-20-16/h5-6,8,11-12,15H,2-4,7,9-10H2,1H3,(H,20,21,22)
• InChIKey: WOZIKSXHBBJKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.262184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58565444
• LogD (pH = 7.4): 1.2929422
• Log P: 1.3161604
• Molar Refractivity: 95.9887 cm^3
• Polarizability: 36.937263 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: 0.9
• LOG S: -2.44
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4