3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 482204
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(n(ccn1)C(C)C)C1CN(Cc2c(n3nccc3)cccc2)CCC1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H27N5/c1-17(2)25-14-11-22-21(25)19-8-5-12-24(16-19)15-18-7-3-4-9-20(18)26-13-6-10-23-26/h3-4,6-7,9-11,13-14,17,19H,5,8,12,15-16H2,1-2H3
• InChIKey: LRXHMWXUYBKGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-1-{[2-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[2-(1H-pyrazol-1-yl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.370467
• LogD (pH = 7.4): 1.5443317
• Log P: 3.4277244
• Molar Refractivity: 106.0642 cm^3
• Polarizability: 41.051926 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.11
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5