2-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)-1H-imidazole

• ChemBase ID: 510467
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H23N5O/c1-21-7-8-22-9-10-23(13-16(22)12-21)18(24)15-4-2-3-14(11-15)17-19-5-6-20-17/h2-6,11,16H,7-10,12-13H2,1H3,(H,19,20)
• InChIKey: AIQQPMVNAKVFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)-1H-imidazole
• IUPAC Traditional name: 2-(3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)-1H-imidazole
• Synonyms: 2-[3-(1H-imidazol-2-yl)benzoyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0425386
• LogD (pH = 7.4): 0.3282021
• Log P: 0.9315447
• Molar Refractivity: 104.7566 cm^3
• Polarizability: 36.56824 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.89
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2