4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 478078
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccncc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4/c1-16-3-2-4-19(13-16)20-14-23-24-21(20)18-7-11-25(12-8-18)15-17-5-9-22-10-6-17/h2-6,9-10,13-14,18H,7-8,11-12,15H2,1H3,(H,23,24)
• InChIKey: QUZBWRIPHKBIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-({4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24835739
• LogD (pH = 7.4): 1.9565227
• Log P: 3.2750375
• Molar Refractivity: 103.0487 cm^3
• Polarizability: 40.388798 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -1.76
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4