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

• ChemBase ID: 423684
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(CN(C(=O)CCCn2cncc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCCn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-20(2)15-23(19(25)9-6-11-22-12-10-21-16-22)13-14-24(20)17-7-4-5-8-18(17)26-3/h4-5,7-8,10,12,16H,6,9,11,13-15H2,1-3H3
• InChIKey: KMXXVVLBRBRJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4671358
• LogD (pH = 7.4): 1.9315375
• Log P: 2.000239
• Molar Refractivity: 103.1329 cm^3
• Polarizability: 39.2902 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.58
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6