2-(1H-imidazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase ID: 697687
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(CN(C(=O)Cn2cncc2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H24N4O2/c1-18(2)13-21(17(23)12-20-9-8-19-14-20)10-11-22(18)15-4-6-16(24-3)7-5-15/h4-9,14H,10-13H2,1-3H3
• InChIKey: RKXFLCQRHCKDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• Synonyms: 4-(1H-imidazol-1-ylacetyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93694866
• LogD (pH = 7.4): 1.4150115
• Log P: 1.4745649
• Molar Refractivity: 93.6785 cm^3
• Polarizability: 35.60716 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -2.86
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4