N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 487287
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2CC(CSC)CCC2)ccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-20-11-16(23)22(18(20)25)15-7-3-6-14(9-15)19-17(24)21-8-4-5-13(10-21)12-26-2/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3,(H,19,24)
• InChIKey: AUFICQQCVHSRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• Synonyms: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(methylthio)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.725515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4652027
• LogD (pH = 7.4): 1.4652008
• Log P: 1.4652028
• Molar Refractivity: 103.0733 cm^3
• Polarizability: 38.797817 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -2.32
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4