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

• ChemBase ID: 453422
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC2N(CC1)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C18H22N4O/c23-18(22-11-10-21-9-2-1-6-16(21)13-22)15-5-3-4-14(12-15)17-19-7-8-20-17/h3-5,7-8,12,16H,1-2,6,9-11,13H2,(H,19,20)
• InChIKey: ZOXWRLDVFOLIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7292256
• LogD (pH = 7.4): 1.5297439
• Log P: 1.9347912
• Molar Refractivity: 100.8485 cm^3
• Polarizability: 35.042503 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.72
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2