N-benzyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide

• ChemBase ID: 853938
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccc1)CCc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C26H29N3O2S/c30-25(18-24-26(31)27-14-16-28(24)20-23-12-7-17-32-23)29(19-22-10-5-2-6-11-22)15-13-21-8-3-1-4-9-21/h1-12,17,24H,13-16,18-20H2,(H,27,31)
• InChIKey: LOJIXFWEISPUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: N-benzyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
• Synonyms: N-benzyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8370793
• LogD (pH = 7.4): 3.8067827
• Log P: 3.855685
• Molar Refractivity: 128.4502 cm^3
• Polarizability: 49.794643 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.75
• LOG S: -3.39
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9