8-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 427776
• Molecular Formular: C25H26N4
• Molecular Mass: 382.50074
• Monoisotopic Mass: 382.21574685
• SMILES: c1(c(C2CN(Cc3c4ncccc4ccc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H26N4/c1-2-7-19(8-3-1)15-23-16-27-28-25(23)22-12-6-14-29(18-22)17-21-10-4-9-20-11-5-13-26-24(20)21/h1-5,7-11,13,16,22H,6,12,14-15,17-18H2,(H,27,28)
• InChIKey: WIWIHPVFFVNHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2446147
• LogD (pH = 7.4): 2.5511453
• Log P: 4.623069
• Molar Refractivity: 118.5879 cm^3
• Polarizability: 46.573025 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: 4.27
• LOG S: -5.07
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5