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

• ChemBase ID: 606959
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: c1(n(ccn1)CCC)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H27N5/c1-2-10-20-14-9-18-17(20)15-21-11-4-3-6-16(21)7-13-22-12-5-8-19-22/h5,8-9,12,14,16H,2-4,6-7,10-11,13,15H2,1H3
• InChIKey: OMBGVVBNYFISIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.029070767
• LogD (pH = 7.4): 1.6554759
• Log P: 2.1720192
• Molar Refractivity: 100.7218 cm^3
• Polarizability: 34.437534 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -2.42
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7