1-ethyl-4-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 629534
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-2-22-12-10-17(14-20(22)25)21(26)23-11-6-9-18(15-23)19(24)13-16-7-4-3-5-8-16/h3-5,7-8,10,12,14,18H,2,6,9,11,13,15H2,1H3
• InChIKey: SOKWBYITDBIWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[3-(2-phenylacetyl)piperidine-1-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[3-(phenylacetyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395799
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0657918
• LogD (pH = 7.4): 2.0657928
• Log P: 2.0657928
• Molar Refractivity: 101.8063 cm^3
• Polarizability: 38.499416 Å^3
• Polar Surface Area: 57.69 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: 1.22
• LOG S: -2.81
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 5