1-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 576879
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C14H21N3O2S/c1-20-11-10-15-6-8-16(9-7-15)14(19)12-17-5-3-2-4-13(17)18/h2-5H,6-12H2,1H3
• InChIKey: LWDXBIJBKAXIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-2-oxoethyl)pyridin-2-one
• Synonyms: 1-(2-{4-[2-(methylthio)ethyl]piperazin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269903
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6707219
• LogD (pH = 7.4): -0.20116803
• Log P: -0.001580494
• Molar Refractivity: 83.8182 cm^3
• Polarizability: 31.58724 Å^3
• Polar Surface Area: 43.86 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: 0.24
• LOG S: -2.87
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5