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

• ChemBase ID: 431809
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H22N4O2/c25-19-14-17(16-4-1-2-5-18(16)22-19)20(26)23-11-6-15(7-12-23)8-13-24-10-3-9-21-24/h1-5,9-10,14-15H,6-8,11-13H2,(H,22,25)
• InChIKey: YEZLOFOLIUTLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7934605
• LogD (pH = 7.4): 1.7935951
• Log P: 1.7935973
• Molar Refractivity: 112.8144 cm^3
• Polarizability: 37.681427 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: 1.27
• LOG S: -2.84
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4