2-(4-chloro-2-methylphenoxy)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 724605
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)COc2c(cc(cc2)Cl)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-3-22-11-8-21-19(22)15-6-9-23(10-7-15)18(24)13-25-17-5-4-16(20)12-14(17)2/h4-5,8,11-12,15H,3,6-7,9-10,13H2,1-2H3
• InChIKey: QCIIKKJOSVHDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(4-chloro-2-methylphenoxy)acetyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.585823
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.223708
• LogD (pH = 7.4): 2.8754134
• Log P: 2.9062142
• Molar Refractivity: 98.9044 cm^3
• Polarizability: 38.022724 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.32
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5