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

• ChemBase ID: 754239
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20-7-6-18-4-1-2-5-19(18)25(20)16-21(27)23-13-8-17(9-14-23)10-15-24-12-3-11-22-24/h1-7,11-12,17H,8-10,13-16H2
• InChIKey: SZGMELOHWLIFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272345
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6444232
• LogD (pH = 7.4): 1.6445577
• Log P: 1.6445595
• Molar Refractivity: 116.0157 cm^3
• Polarizability: 39.52716 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.66
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 5