5-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)quinoline

• ChemBase ID: 484432
• Molecular Formular: C25H26N4
• Molecular Mass: 382.50074
• Monoisotopic Mass: 382.21574685
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c3c(nccc3)ccc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C25H26N4/c1-18-6-2-3-8-21(18)23-16-27-28-25(23)19-11-14-29(15-12-19)17-20-7-4-10-24-22(20)9-5-13-26-24/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,27,28)
• InChIKey: UJZYTSLVPSROSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2672662
• LogD (pH = 7.4): 2.562575
• Log P: 4.6503644
• Molar Refractivity: 119.1269 cm^3
• Polarizability: 48.005745 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: 4.22
• LOG S: -4.58
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4