1-(1H-imidazol-4-ylmethyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 754236
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H21N5/c1-2-5-14(6-3-1)17-10-21-22-18(17)15-7-4-8-23(11-15)12-16-9-19-13-20-16/h1-3,5-6,9-10,13,15H,4,7-8,11-12H2,(H,19,20)(H,21,22)
• InChIKey: BSHVSNCILRKVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5100162
• LogD (pH = 7.4): 1.1256996
• Log P: 1.9838471
• Molar Refractivity: 92.4982 cm^3
• Polarizability: 36.29583 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -2.08
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4