2-ethyl-4-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-1-methylpiperazine

• ChemBase ID: 818035
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(Cc2c(OCCCn3cncc3)cccc2)CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C20H30N4O/c1-3-19-16-24(13-12-22(19)2)15-18-7-4-5-8-20(18)25-14-6-10-23-11-9-21-17-23/h4-5,7-9,11,17,19H,3,6,10,12-16H2,1-2H3
• InChIKey: LEEFMSRCEPGAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-1-methylpiperazine
• IUPAC Traditional name: 2-ethyl-4-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-1-methylpiperazine
• Synonyms: 2-ethyl-4-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-1-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0515311
• LogD (pH = 7.4): 1.1180304
• Log P: 2.5100749
• Molar Refractivity: 102.8627 cm^3
• Polarizability: 39.92391 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -2.2
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8