3-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 319931
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H21N3O2/c25-20(16-6-3-9-22-12-16)17-7-4-10-24(13-17)14-18-11-15-5-1-2-8-19(15)23-21(18)26/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,23,26)
• InChIKey: KNYIYDKFPKALQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[3-(pyridin-3-ylcarbonyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.553966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12877308
• LogD (pH = 7.4): 1.6130364
• Log P: 2.1862528
• Molar Refractivity: 103.0259 cm^3
• Polarizability: 38.589977 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.87
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4