1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-phenylethane-1,2-dione

• ChemBase ID: 555757
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C2CN(C(=O)C(=O)c3ccccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)13-14-23-12-10-21-19(23)17-9-6-11-24(15-17)20(26)18(25)16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-15H2,1-2H3
• InChIKey: GEGSRTZMIPCMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-phenylethane-1,2-dione
• Synonyms: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1439546
• LogD (pH = 7.4): 0.9193176
• Log P: 1.803422
• Molar Refractivity: 101.8248 cm^3
• Polarizability: 38.96459 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.71
• LOG S: -2.39
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6