2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 382501
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O2/c25-19-14-18(22-17-8-2-1-7-16(17)19)20(26)24-12-4-3-6-15(24)9-13-23-11-5-10-21-23/h1-2,5,7-8,10-11,14-15H,3-4,6,9,12-13H2,(H,22,25)
• InChIKey: AJBBRMMMVWPUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-quinolin-4-one
• Synonyms: 2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.279018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.416806
• LogD (pH = 7.4): 2.3665826
• Log P: 2.4176397
• Molar Refractivity: 113.6096 cm^3
• Polarizability: 37.68685 Å^3
• Polar Surface Area: 67.23 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: 2.81
• LOG S: -4.15
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4