ethyl 4-{2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}piperidine-1-carboxylate

• ChemBase ID: 593508
• Molecular Formular: C19H28N4O4S
• Molecular Mass: 408.51502
• Monoisotopic Mass: 408.1831264
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(C(=O)OCC)CC1)Cc1sccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C19H28N4O4S/c1-2-27-19(26)22-8-5-14(6-9-22)21-17(24)12-16-18(25)20-7-10-23(16)13-15-4-3-11-28-15/h3-4,11,14,16H,2,5-10,12-13H2,1H3,(H,20,25)(H,21,24)
• InChIKey: HEVZUTCWYKTLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}piperidine-1-carboxylate
• Synonyms: ethyl 4-({[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84261996
• LogD (pH = 7.4): 0.081100225
• Log P: 0.12420111
• Molar Refractivity: 105.6678 cm^3
• Polarizability: 41.078617 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -2.68
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5