1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 481599
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cn1cnnn1
• InChI: InChI=1S/C15H17N7O/c23-14(9-22-10-16-19-20-22)21-7-3-4-11(8-21)15-17-12-5-1-2-6-13(12)18-15/h1-2,5-6,10-11H,3-4,7-9H2,(H,17,18)
• InChIKey: UYIRAYVRJAMBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 2-[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.107457384
• LogD (pH = 7.4): 0.30279014
• Log P: 0.30603707
• Molar Refractivity: 96.2282 cm^3
• Polarizability: 32.680016 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: 0.9
• LOG S: -2.24
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3