methyl 2-{N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}acetate

• ChemBase ID: 471337
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C
• InChI: InChI=1S/C15H21N3O4S/c1-17(10-14(20)22-2)13(19)8-12-15(21)16-5-6-18(12)9-11-4-3-7-23-11/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,16,21)
• InChIKey: YNGOQUWHFXKWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}acetate
• IUPAC Traditional name: methyl 2-{N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}acetate
• Synonyms: methyl N-methyl-N-{[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3509854
• LogD (pH = 7.4): -0.31643423
• Log P: -0.25804502
• Molar Refractivity: 85.3237 cm^3
• Polarizability: 33.3195 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -0.08
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6