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

• ChemBase ID: 673506
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(CC1)c1ccncc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H17N5O/c23-17(14-1-2-15-16(11-14)20-21-19-15)22-9-5-13(6-10-22)12-3-7-18-8-4-12/h1-4,7-8,11,13H,5-6,9-10H2,(H,19,20,21)
• InChIKey: HCKQELLBTQVALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5368183
• LogD (pH = 7.4): 1.5898172
• Log P: 1.6527914
• Molar Refractivity: 87.5586 cm^3
• Polarizability: 33.77538 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -1.04
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2