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

• ChemBase ID: 646484
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccc1)CC1CCC1)Cc1cccs1
• InChI: InChI=1S/C23H29N3O2S/c27-22(26(16-19-8-4-9-19)15-18-6-2-1-3-7-18)14-21-23(28)24-11-12-25(21)17-20-10-5-13-29-20/h1-3,5-7,10,13,19,21H,4,8-9,11-12,14-17H2,(H,24,28)
• InChIKey: OHYHPEDMQWECKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0490909
• LogD (pH = 7.4): 3.0187957
• Log P: 3.0676966
• Molar Refractivity: 115.6256 cm^3
• Polarizability: 44.995796 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.18
• LOG S: -2.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8