1-{2-[4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxy]ethyl}-1H-imidazole

• ChemBase ID: 555224
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: N12C(CN(Cc3ccc(cc3)OCCn3cncc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H29N5O/c1-22-8-10-25-11-9-24(16-19(25)15-22)14-18-2-4-20(5-3-18)26-13-12-23-7-6-21-17-23/h2-7,17,19H,8-16H2,1H3
• InChIKey: IHMRZAUBQQJDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxy]ethyl}-1H-imidazole
• IUPAC Traditional name: 1-{2-[4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxy]ethyl}imidazole
• Synonyms: 2-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1629338
• LogD (pH = 7.4): -0.2833409
• Log P: 1.4179045
• Molar Refractivity: 104.7748 cm^3
• Polarizability: 40.714497 Å^3
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -0.75
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 6