1-(3-{[2-(2,3-dichlorophenyl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 741099
• Molecular Formular: C17H19Cl2N3O
• Molecular Mass: 352.25826
• Monoisotopic Mass: 351.0905176
• SMILES: c1(c2c(c(Cl)ccc2)Cl)n(CC2CN(C(=O)C)CCC2)ccn1
• Canonical SMILES: CC(=O)N1CCCC(C1)Cn1ccnc1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O/c1-12(23)21-8-3-4-13(10-21)11-22-9-7-20-17(22)14-5-2-6-15(18)16(14)19/h2,5-7,9,13H,3-4,8,10-11H2,1H3
• InChIKey: ZDYWFPJELDVICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(2,3-dichlorophenyl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl}piperidin-1-yl)ethanone
• Synonyms: 1-acetyl-3-{[2-(2,3-dichlorophenyl)-1H-imidazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.606264
• LogD (pH = 7.4): 3.0548677
• Log P: 3.0671694
• Molar Refractivity: 103.0622 cm^3
• Polarizability: 36.40984 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.58
• LOG S: -3.97
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3