2-(2-phenyl-1H-imidazol-1-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 537561
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c27-20(17-24-16-12-22-21(24)18-7-2-1-3-8-18)26-14-5-4-9-19(26)10-15-25-13-6-11-23-25/h1-3,6-8,11-13,16,19H,4-5,9-10,14-15,17H2
• InChIKey: IVTUIDHQHUEXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.858796
• LogD (pH = 7.4): 2.4026031
• Log P: 2.4212887
• Molar Refractivity: 126.3813 cm^3
• Polarizability: 40.86412 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.87
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6