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

• ChemBase ID: 758797
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H21N3O2/c25-20(19-9-3-4-10-22-19)16-7-5-11-24(13-16)14-17-12-15-6-1-2-8-18(15)23-21(17)26/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,23,26)
• InChIKey: RSRZWIOBVBJBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26767588
• LogD (pH = 7.4): 2.0047276
• Log P: 2.5721033
• Molar Refractivity: 102.6539 cm^3
• Polarizability: 38.59496 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: 2.9
• LOG S: -4.21
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4