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

• ChemBase ID: 692886
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: N1(C(CN(Cc2cc(OCCCn3cncc3)ccc2)CC1)C)C(C)C
• Canonical SMILES: CC(N1CCN(CC1C)Cc1cccc(c1)OCCCn1ccnc1)C
• InChI: InChI=1S/C21H32N4O/c1-18(2)25-12-11-24(15-19(25)3)16-20-6-4-7-21(14-20)26-13-5-9-23-10-8-22-17-23/h4,6-8,10,14,17-19H,5,9,11-13,15-16H2,1-3H3
• InChIKey: KNMGTIFMSXDMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.97856367
• LogD (pH = 7.4): 1.0761427
• Log P: 2.7609355
• Molar Refractivity: 107.5061 cm^3
• Polarizability: 41.768463 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: 2.11
• LOG S: -2.59
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8