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

• ChemBase ID: 586577
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: c1(C2CN(C(=O)Cn3nnnc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C13H19N7O/c1-2-18-7-5-14-13(18)11-4-3-6-19(8-11)12(21)9-20-10-15-16-17-20/h5,7,10-11H,2-4,6,8-9H2,1H3
• InChIKey: UENOXPXIBSPMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-(1H-tetrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.187028
• LogD (pH = 7.4): -0.54725873
• Log P: -0.51820713
• Molar Refractivity: 89.9178 cm^3
• Polarizability: 28.843927 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.22
• LOG S: -2.43
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4