3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine

• ChemBase ID: 458745
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(C(=O)c3n(ccn3)C)CCC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H17N7O2/c1-21-8-6-17-15(21)14(24)11-3-2-7-22(9-11)16(25)12-4-5-13-18-19-20-23(13)10-12/h4-6,8,10-11H,2-3,7,9H2,1H3
• InChIKey: UYZLIIKKLKAEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• Synonyms: (1-methyl-1H-imidazol-2-yl)[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689786
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.550742
• LogD (pH = 7.4): 0.5667247
• Log P: 0.5669331
• Molar Refractivity: 102.3963 cm^3
• Polarizability: 33.0189 Å^3
• Polar Surface Area: 98.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.49
• LOG S: -1.71
• Polar Surface Area: 98.28 Å^2
• Rotatable Bonds: 3