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

• ChemBase ID: 754565
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H20N6O/c1-12-4-2-6-16-18(12)22-19(21-16)14-5-3-9-26(11-14)20(27)13-7-8-15-17(10-13)24-25-23-15/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H,21,22)(H,23,24,25)
• InChIKey: FUUUIAJSKWDOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.208011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6050668
• LogD (pH = 7.4): 2.8795269
• Log P: 2.9476285
• Molar Refractivity: 102.9645 cm^3
• Polarizability: 40.767433 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: 2.29
• LOG S: -4.89
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2