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

• ChemBase ID: 648958
• Molecular Formular: C15H24N8O
• Molecular Mass: 332.40406
• Monoisotopic Mass: 332.20730743
• SMILES: c1(C2CN(C(=O)Cn3nnnc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C15H24N8O/c1-20(2)8-9-21-7-5-16-15(21)13-4-3-6-22(10-13)14(24)11-23-12-17-18-19-23/h5,7,12-13H,3-4,6,8-11H2,1-2H3
• InChIKey: FEFWXHFAASPROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)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-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: N,N-dimethyl-2-{2-[1-(1H-tetrazol-1-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.341154
• LogD (pH = 7.4): -2.38568
• Log P: -0.8563705
• Molar Refractivity: 103.1883 cm^3
• Polarizability: 34.0344 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.6
• LOG S: -2.42
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6