1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase ID: 488460
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C14H20N4O2S/c1-15-14-16-11(9-21-14)13(20)17-7-4-10(5-8-17)18-6-2-3-12(18)19/h9-10H,2-8H2,1H3,(H,15,16)
• InChIKey: MEOGXCDYYCJZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}pyrrolidin-2-one
• Synonyms: 1-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}piperidin-4-yl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04639505
• LogD (pH = 7.4): -0.04638719
• Log P: -0.04638709
• Molar Refractivity: 82.0509 cm^3
• Polarizability: 30.343178 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.33
• LOG S: -1.62
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3