5-chloro-3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 511037
• Molecular Formular: C15H22ClN3O4S
• Molecular Mass: 375.87088
• Monoisotopic Mass: 375.10195488
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22ClN3O4S/c1-10-12(14(20)17-11(2)13(10)16)15(21)19-6-4-18(5-7-19)8-9-24(3,22)23/h4-9H2,1-3H3,(H,17,20)
• InChIKey: KQZIRJXFWHRUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 5-chloro-4,6-dimethyl-3-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4137592
• LogD (pH = 7.4): -1.2787526
• Log P: -1.274643
• Molar Refractivity: 94.67 cm^3
• Polarizability: 36.489174 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.08
• LOG S: -2.33
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 4