2-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 685288
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-15-13-19(23)18(14-21-15)20(24)22-12-6-5-9-17(22)11-10-16-7-3-2-4-8-16/h2-4,7-8,13-14,17H,5-6,9-12H2,1H3,(H,21,23)
• InChIKey: FWGVGOQUTJAVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
• Synonyms: 2-methyl-5-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.12277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0713122
• LogD (pH = 7.4): 3.0713053
• Log P: 3.0713131
• Molar Refractivity: 96.9062 cm^3
• Polarizability: 36.58781 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.21
• LOG S: -3.45
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4