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

• ChemBase ID: 424309
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)Cn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C18H21N7O/c26-17(13-25-14-20-21-22-25)23-9-4-7-16(12-23)18-19-8-10-24(18)11-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,16H,4,7,9,11-13H2
• InChIKey: DGXFWXBJXYHMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-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-benzylimidazol-2-yl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-(1H-tetrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20211278
• LogD (pH = 7.4): 0.82292455
• Log P: 0.84945804
• Molar Refractivity: 109.7818 cm^3
• Polarizability: 36.547688 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.64
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5