2-{4-[5-(methoxymethyl)thiophene-2-carbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 475283
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: N1(C(=O)CN(C(=O)c2sc(cc2)COC)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C19H19N3O3S/c1-13-10-22(16-6-4-3-5-14(16)9-20)18(23)11-21(13)19(24)17-8-7-15(26-17)12-25-2/h3-8,13H,10-12H2,1-2H3
• InChIKey: UAHZYYHURMRVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(methoxymethyl)thiophene-2-carbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[5-(methoxymethyl)thiophene-2-carbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-(4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-5-methyl-2-oxo-1-piperazinyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247136
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0698333
• LogD (pH = 7.4): 2.0698333
• Log P: 2.0698333
• Molar Refractivity: 98.8201 cm^3
• Polarizability: 37.349945 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -3.31
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4