1-{4-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine

• ChemBase ID: 599291
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: c1(c2c(c(c(cc2)OC)C)C)n(ccn1)CCC(N1CCN(CC1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nccn1CCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H32N4O/c1-16(24-14-12-23(4)13-15-24)8-10-25-11-9-22-21(25)19-6-7-20(26-5)18(3)17(19)2/h6-7,9,11,16H,8,10,12-15H2,1-5H3
• InChIKey: KTJIBIASTXSWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine
• IUPAC Traditional name: 1-{4-[2-(4-methoxy-2,3-dimethylphenyl)imidazol-1-yl]butan-2-yl}-4-methylpiperazine
• Synonyms: 1-{3-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]-1-methylpropyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4439445
• LogD (pH = 7.4): 1.5839869
• Log P: 3.3146925
• Molar Refractivity: 118.9101 cm^3
• Polarizability: 42.297043 Å^3
• Polar Surface Area: 33.53 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: 2.63
• LOG S: -3.04
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6