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

• ChemBase ID: 772142
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(c1cc(=O)n(cc1)CC)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-22-15-13-18(16-20(22)24)21(25)23-14-7-6-10-19(23)12-11-17-8-4-3-5-9-17/h3-5,8-9,13,15-16,19H,2,6-7,10-12,14H2,1H3
• InChIKey: NJMSPUAVKXQAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.16
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 2.92

JChem

• Molar Refractivity: 101.0862 cm^3
• Polarizability: 38.431168 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0406437
• LogD (pH = 7.4): 3.0406454
• Log P: 3.0406456