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

• ChemBase ID: 405327
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H17N5O2/c24-17(15-5-1-2-8-19-15)13-4-3-9-23(11-13)18(25)12-6-7-14-16(10-12)21-22-20-14/h1-2,5-8,10,13H,3-4,9,11H2,(H,20,21,22)
• InChIKey: IEUGEIMTHUHFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: [1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-3-yl](pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7492785
• LogD (pH = 7.4): 1.6894054
• Log P: 1.7507097
• Molar Refractivity: 92.446 cm^3
• Polarizability: 35.6807 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.61
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 3