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

• ChemBase ID: 762324
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H17N5O/c23-17(12-7-8-13-15(11-12)20-21-19-13)22-10-4-2-6-16(22)14-5-1-3-9-18-14/h1,3,5,7-9,11,16H,2,4,6,10H2,(H,19,20,21)
• InChIKey: CMFFOGJWJXFVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.202746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.234766
• LogD (pH = 7.4): 2.1878345
• Log P: 2.2498696
• Molar Refractivity: 86.7507 cm^3
• Polarizability: 33.77434 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: 1.08
• LOG S: -1.06
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2