4,6-dimethyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 708027
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H25N3O2S/c1-12-11-13(2)18-16(21)15(12)17(22)20-7-5-19(6-8-20)14-3-9-23-10-4-14/h11,14H,3-10H2,1-2H3,(H,18,21)
• InChIKey: SERNCJJWEQYOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9875634
• LogD (pH = 7.4): -0.2363997
• Log P: 0.3897283
• Molar Refractivity: 96.3395 cm^3
• Polarizability: 36.380062 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.68
• LOG S: -2.23
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2