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

• ChemBase ID: 475497
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H20N6O/c1-12-3-2-4-16-18(12)22-19(21-16)13-7-9-26(10-8-13)20(27)14-5-6-15-17(11-14)24-25-23-15/h2-6,11,13H,7-10H2,1H3,(H,21,22)(H,23,24,25)
• InChIKey: BFCABZGCGFVMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.208367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.435443
• LogD (pH = 7.4): 2.72324
• Log P: 2.791721
• Molar Refractivity: 103.1185 cm^3
• Polarizability: 40.767513 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: 2.25
• LOG S: -4.86
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2