1-[2-(1H-imidazol-2-yl)benzoyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 401929
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H23N5O/c26-20(18-8-2-1-7-17(18)19-21-11-12-22-19)25-14-4-3-6-16(25)9-15-24-13-5-10-23-24/h1-2,5,7-8,10-13,16H,3-4,6,9,14-15H2,(H,21,22)
• InChIKey: MGYBMWGPJAMYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8115075
• LogD (pH = 7.4): 2.358275
• Log P: 2.3772123
• Molar Refractivity: 122.6562 cm^3
• Polarizability: 38.80762 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.75
• LOG S: -2.39
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5