8-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 605036
• Molecular Formular: C25H26N4
• Molecular Mass: 382.50074
• Monoisotopic Mass: 382.21574685
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c3ncccc3ccc2)CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H26N4/c1-2-6-19(7-3-1)16-23-17-27-28-25(23)21-11-14-29(15-12-21)18-22-9-4-8-20-10-5-13-26-24(20)22/h1-10,13,17,21H,11-12,14-16,18H2,(H,27,28)
• InChIKey: NIQFHDAHLKIGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-{[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}quinoline
• Synonyms: 8-{[4-(4-benzyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3287482
• LogD (pH = 7.4): 2.8680544
• Log P: 4.581512
• Molar Refractivity: 118.6867 cm^3
• Polarizability: 46.57341 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -5.04
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5