1-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 572042
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1ccccc1=O)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-19(12-11-17-7-2-1-3-8-17)18-9-6-14-22(15-18)21(26)16-23-13-5-4-10-20(23)25/h1-5,7-8,10,13,18H,6,9,11-12,14-16H2
• InChIKey: FSUJUPKZDOPQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}pyridin-2-one
• Synonyms: 1-{2-oxo-2-[3-(3-phenylpropanoyl)-1-piperidinyl]ethyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -3.03

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.288084
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.196483
• LogD (pH = 7.4): 2.196483
• Log P: 2.196483
• Molar Refractivity: 101.7441 cm^3
• Polarizability: 38.500427 Å^3
• Polar Surface Area: 57.69 Å^2