3-(1H-imidazol-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 782891
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(c3ncc[nH]3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H17N7O/c24-16(12-3-5-14(6-4-12)23-11-19-20-21-23)22-9-1-2-13(10-22)15-17-7-8-18-15/h3-8,11,13H,1-2,9-10H2,(H,17,18)
• InChIKey: XHTAUGQFKFNEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-[4-(1H-tetrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.017152572
• LogD (pH = 7.4): 0.6961407
• Log P: 0.7388669
• Molar Refractivity: 90.9024 cm^3
• Polarizability: 33.39769 Å^3
• Polar Surface Area: 92.59 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: -0.74
• LOG S: -2.24
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3