2,2-dimethyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one

• ChemBase ID: 540952
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: N1C(C(=O)N2CCN(c3ncccc3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C16H22N4O2S/c1-16(2)15(22)18-12(11-23-16)14(21)20-9-7-19(8-10-20)13-5-3-4-6-17-13/h3-6,12H,7-11H2,1-2H3,(H,18,22)
• InChIKey: JTGAAUAKMPWNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
• IUPAC Traditional name: 2,2-dimethyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
• Synonyms: 2,2-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]thiomorpholin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.979021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.044384915
• LogD (pH = 7.4): 0.780604
• Log P: 0.82265615
• Molar Refractivity: 91.4349 cm^3
• Polarizability: 34.877426 Å^3
• Polar Surface Area: 65.54 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: -0.43
• LOG S: -2.58
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2