2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 749150
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)c1cc(n2nnnc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1C(=O)N1CCCCC1c1ccccn1)n1cnnn1
• InChI: InChI=1S/C18H18N6O2/c25-17-8-7-13(24-12-20-21-22-24)11-14(17)18(26)23-10-4-2-6-16(23)15-5-1-3-9-19-15/h1,3,5,7-9,11-12,16,25H,2,4,6,10H2
• InChIKey: MOEXRZMOACJBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-4-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.622079
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2911034
• LogD (pH = 7.4): 2.28039
• Log P: 2.3056922
• Molar Refractivity: 97.6664 cm^3
• Polarizability: 36.284836 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -0.21
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3