1-{2-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 679769
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(c2cc3c(c(c2)OC)OCO3)n(ccn1)CCN1CCN(CC1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1CCN1CCN(CC1)C
• InChI: InChI=1S/C18H24N4O3/c1-20-5-7-21(8-6-20)9-10-22-4-3-19-18(22)14-11-15(23-2)17-16(12-14)24-13-25-17/h3-4,11-12H,5-10,13H2,1-2H3
• InChIKey: HIZQGOGQHTXGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{2-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-{2-[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8794616
• LogD (pH = 7.4): 0.31930086
• Log P: 1.4345484
• Molar Refractivity: 105.3104 cm^3
• Polarizability: 37.52478 Å^3
• Polar Surface Area: 51.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.81
• LOG S: -1.4
• Polar Surface Area: 51.99 Å^2
• Rotatable Bonds: 5