3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 531819
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H22N4O2/c25-19-17(14-15-6-1-2-8-18(15)22-19)20(26)24-12-4-3-7-16(24)9-13-23-11-5-10-21-23/h1-2,5-6,8,10-11,14,16H,3-4,7,9,12-13H2,(H,22,25)
• InChIKey: SMRHFZCJRSYFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-quinolin-2-one
• Synonyms: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0243323
• LogD (pH = 7.4): 2.0244653
• Log P: 2.024469
• Molar Refractivity: 112.6391 cm^3
• Polarizability: 37.766064 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: 1.57
• LOG S: -3.1
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4